diff --git a/.gitignore b/.gitignore index 65cb10f1..43b135d3 100644 --- a/.gitignore +++ b/.gitignore @@ -19,3 +19,5 @@ /efpmd/src/efpmd /fraglib/params tags +bin/* +include/* diff --git a/efpmd/src/Makefile b/efpmd/src/Makefile index 69abadef..d2ddc564 100644 --- a/efpmd/src/Makefile +++ b/efpmd/src/Makefile @@ -6,7 +6,7 @@ LIBS= -lefp -lopt -lff $(MYLIBS) -lm PROG= efpmd ALL_O= cfg.o common.o efield.o energy.o grad.o gtest.o hess.o main.o \ - md.o msg.o opt.o parse.o rand.o sp.o + md.o msg.o opt.o parse.o rand.o sp.o psp.o mc_direct.o $(PROG): $(ALL_O) $(CC) -o $@ $(CFLAGS) $(LDFLAGS) $(ALL_O) $(LIBS) diff --git a/efpmd/src/common.c b/efpmd/src/common.c index 601f3917..45209981 100644 --- a/efpmd/src/common.c +++ b/efpmd/src/common.c @@ -119,13 +119,13 @@ void print_geometry(struct efp *efp) } } + size_t n_charges; check_fail(efp_get_point_charge_count(efp, &n_charges)); - + if (n_charges > 0) { double xyz[3 * n_charges]; check_fail(efp_get_point_charge_coordinates(efp, xyz)); - for (size_t i = 0; i < n_charges; i++) { char label[32]; double x = xyz[3 * i + 0] * BOHR_RADIUS; @@ -136,7 +136,7 @@ void print_geometry(struct efp *efp) msg("%-16s %12.6lf %12.6lf %12.6lf\n", label, x, y, z); } } - + msg("\n\n"); } @@ -280,3 +280,7 @@ vec_t box_from_str(const char *str) vec_scale(&box, 1.0 / BOHR_RADIUS); return box; } + +void print_six_t(const double *six_t){ + msg(" %16.8E %16.8E %16.8E %16.8E %16.8E %16.8E", six_t[1], six_t[3], six_t[4], six_t[2], six_t[5], six_t[0]); +} diff --git a/efpmd/src/common.h b/efpmd/src/common.h index c80eaa86..220f34b9 100644 --- a/efpmd/src/common.h +++ b/efpmd/src/common.h @@ -59,7 +59,9 @@ enum run_type { RUN_TYPE_OPT, RUN_TYPE_MD, RUN_TYPE_EFIELD, - RUN_TYPE_GTEST + RUN_TYPE_GTEST, + RUN_TYPE_PSP, + RUN_TYPE_MC }; enum ensemble_type { @@ -96,6 +98,7 @@ struct state { struct sys *sys; double energy; double *grad; + double *energy_components; }; void NORETURN die(const char *, ...); @@ -113,6 +116,7 @@ void print_fragment(const char *, const double *, const double *); void print_charge(double, double, double, double); void print_vector(size_t, const double *); void print_matrix(size_t, size_t, const double *); +void print_six_t(const double *); void check_fail(enum efp_result); void compute_energy(struct state *, bool); diff --git a/efpmd/src/energy.c b/efpmd/src/energy.c index b9c711b5..6b743623 100644 --- a/efpmd/src/energy.c +++ b/efpmd/src/energy.c @@ -36,6 +36,7 @@ void compute_energy(struct state *state, bool do_grad) int itotal; /* EFP part */ + check_fail(efp_compute(state->efp, do_grad)); check_fail(efp_get_energy(state->efp, &efp_energy)); check_fail(efp_get_frag_count(state->efp, &nfrag)); @@ -46,6 +47,10 @@ void compute_energy(struct state *state, bool do_grad) state->grad + 6 * nfrag)); } + if (cfg_get_bool(state->cfg, "enable_pairwise")){ + check_fail(efp_get_energy_components(state->efp, state->energy_components)); + } + state->energy = efp_energy.total; /* constraints */ diff --git a/efpmd/src/main.c b/efpmd/src/main.c index 7cf8476f..cf43f2f9 100644 --- a/efpmd/src/main.c +++ b/efpmd/src/main.c @@ -37,6 +37,8 @@ void sim_opt(struct state *); void sim_md(struct state *); void sim_efield(struct state *); void sim_gtest(struct state *); +void sim_psp(struct state *); +void sim_mc(struct state *); #define USAGE_STRING \ "usage: efpmd [-d | -v | -h | input]\n" \ @@ -55,14 +57,18 @@ static struct cfg *make_cfg(void) "opt\n" "md\n" "efield\n" - "gtest\n", + "gtest\n" + "psp\n" + "mc\n", (int []) { RUN_TYPE_SP, RUN_TYPE_GRAD, RUN_TYPE_HESS, RUN_TYPE_OPT, RUN_TYPE_MD, RUN_TYPE_EFIELD, - RUN_TYPE_GTEST }); + RUN_TYPE_GTEST, + RUN_TYPE_PSP, + RUN_TYPE_MC }); cfg_add_enum(cfg, "coord", EFP_COORD_TYPE_XYZABC, "xyzabc\n" @@ -138,7 +144,11 @@ static struct cfg *make_cfg(void) cfg_add_double(cfg, "pressure", 1.0); cfg_add_double(cfg, "thermostat_tau", 1.0e3); cfg_add_double(cfg, "barostat_tau", 1.0e4); - + cfg_add_int(cfg, "ligand", 0); + cfg_add_bool(cfg, "enable_pairwise", false); + cfg_add_double(cfg, "dispmag_threshold", 0.5); + cfg_add_double(cfg, "dispmag_modifier", 0.9); + cfg_add_int(cfg, "dispmag_modify_steps", 100); return cfg; } @@ -159,6 +169,11 @@ static sim_fn_t get_sim_fn(enum run_type run_type) return sim_efield; case RUN_TYPE_GTEST: return sim_gtest; + case RUN_TYPE_PSP: + return sim_psp; + case RUN_TYPE_MC: + fprintf(stdout, "\n----monte carlo----\n\n"); + return sim_mc; } assert(0); } @@ -247,7 +262,9 @@ static struct efp *create_efp(const struct cfg *cfg, const struct sys *sys) .pol_driver = cfg_get_enum(cfg, "pol_driver"), .enable_pbc = cfg_get_bool(cfg, "enable_pbc"), .enable_cutoff = cfg_get_bool(cfg, "enable_cutoff"), - .swf_cutoff = cfg_get_double(cfg, "swf_cutoff") + .swf_cutoff = cfg_get_double(cfg, "swf_cutoff"), + .enable_pairwise = cfg_get_bool(cfg, "enable_pairwise"), + .ligand = cfg_get_int(cfg, "ligand") }; enum efp_coord_type coord_type = cfg_get_enum(cfg, "coord"); @@ -309,6 +326,7 @@ static void state_init(struct state *state, const struct cfg *cfg, const struct state->energy = 0; state->grad = xcalloc(sys->n_frags * 6 + sys->n_charges * 3, sizeof(double)); state->ff = NULL; + state->energy_components = xcalloc(sys->n_frags * 6, sizeof(double)); if (cfg_get_bool(cfg, "enable_ff")) { if ((state->ff = ff_create()) == NULL) diff --git a/efpmd/src/mc.c b/efpmd/src/mc.c new file mode 100644 index 00000000..bf139217 --- /dev/null +++ b/efpmd/src/mc.c @@ -0,0 +1,429 @@ +#include +#include +#include +#include + +#include "common.h" +#include "mc.h" +#include "rand.h" + + +#define DISPMAG_THRESHOLD 0.5 +#define DISPMAG_MODIFIER 0.95 +#define DISPMAG_MODIFY_STEPS 100 + +void sim_mc(struct state *state); + +struct mc_state { + size_t n; + size_t n_frags; + double *x; + double f; + char task[60]; + mc_func_t func; + void *data; // Why is this not a state*? It is cast to one later + double *x_prop; + double f_prop; + double n_charge; + int step; + int n_accept; + int n_reject; + double dispmag; + double dispmag_threshold; + double dispmag_modifier; + int dispmag_modify_steps; + double anglemag; + double temperature; +}; + +struct mc_state *mc_create(size_t n) +{ + struct mc_state *state = calloc(1, sizeof(struct mc_state)); + assert(state); + + state->n = n; + + state->x = calloc(n, sizeof(double)); + assert(state->x); + state->x_prop= calloc(n, sizeof(double)); + assert(state->x_prop); + + return state; +} + +enum mc_result mc_init(struct mc_state *state, size_t n, const double *x) +{ +// fprintf(stdout, "\n----mc init----\n\n"); + assert(state); + assert(n == state->n); + assert(x); + + memcpy(state->x, x, n * sizeof(double)); + memset(state->task, '\0', sizeof(state->task)); + +// state->dispmag = cfg_get_double(state->cfg, "dispmag_threshold"); + state->n_accept = 0; + state->n_reject = 0; + state->step = 1; + + const char start[] = "START"; + strncpy(state->task, start, sizeof(start)); + + if (strncmp(state->task, start, sizeof(start)) != 0) { +// fprintf(stdout, "\n----failed strncmp %s----\n\n", state->task); +//return MC_RESULT_ERROR; + } + +// fprintf(stdout, "Setting state->f\n"); + state->f = state->func(state->n, state->x, state->data); + + if (isnan(state->f)) { + // fprintf(stdout, "\n----failed isnan %lf----\n\n", state->f); + return MC_RESULT_ERROR; + } + + return MC_RESULT_SUCCESS; +} + +void mc_set_func(struct mc_state *state, mc_func_t func) +{ + assert(state); + state->func = func; +} + +void mc_set_user_data(struct mc_state *state, void *data) +{ + assert(state); + state->data = data; +} + +double mc_get_fx(struct mc_state *state) +{ + assert(state); + return state->f; +} + +static void print_restart(struct efp *efp) +{ + size_t n_frags; + check_fail(efp_get_frag_count(efp, &n_frags)); + + double coord[6 * n_frags]; + check_fail(efp_get_coordinates(efp, coord)); + + msg(" RESTART DATA\n\n"); + + for (size_t i = 0; i < n_frags; i++) { + char name[64]; + check_fail(efp_get_frag_name(efp, i, sizeof(name), name)); + + coord[6 * i + 0] *= BOHR_RADIUS; + coord[6 * i + 1] *= BOHR_RADIUS; + coord[6 * i + 2] *= BOHR_RADIUS; + + print_fragment(name, coord + 6 * i, NULL); + } + + size_t n_charges; + check_fail(efp_get_point_charge_count(efp, &n_charges)); + + if (n_charges > 0) { + double q[n_charges]; + check_fail(efp_get_point_charge_values(efp, q)); + + double xyz[3 * n_charges]; + check_fail(efp_get_point_charge_coordinates(efp, xyz)); + + for (size_t i = 0; i < n_charges; i++) { + double x = xyz[3 * i + 0] * BOHR_RADIUS; + double y = xyz[3 * i + 1] * BOHR_RADIUS; + double z = xyz[3 * i + 2] * BOHR_RADIUS; + + print_charge(q[i], x, y, z); + } + } + + msg("\n"); +} + +static void print_status(struct state *state, double e_diff) +{ + print_geometry(state->efp); + print_restart(state->efp); + print_energy(state); + + msg("%30s %16.10lf\n", "ENERGY CHANGE", e_diff); + msg("\n\n"); + + fflush(stdout); +} + +static void mc_rand(struct mc_state *state){ + + //#copy coord * gradient to n, x_prop, g_prop, state->data; + //printf("n_frags in system: %li\n", state->n_frags); + for (size_t i = 0; i < state->n_frags; i++){ + + // printf("dispmag %f", state->dispmag); + double temp; + //rand_init(); + rand(); + // printf("goes through mc_rand before\n"); + // Are all of these valid indices to state->x_prop? + state->x_prop[6 * i + 0] = state->x[6 *i + 0] + (state->dispmag * rand_neg1_to_1()); + state->x_prop[6 * i + 1] = state->x[6 *i + 1] + (state->dispmag * rand_neg1_to_1()); + state->x_prop[6 * i + 2] = state->x[6 *i + 2] + (state->dispmag * rand_neg1_to_1()); + + temp=rand_neg1_to_1(); + printf("random_no: %f", temp); + state->x_prop[6 * i + 3] = state->x[6 *i + 3] + (state->dispmag * temp); + // state->x_prop[6 * i + 3] = state->x[6 *i + 3] + (state->dispmag * rand_neg1_to_1()); + temp=rand_neg1_to_1(); + printf("random_no: %f", temp); + state->x_prop[6 * i + 4] = state->x[6 *i + 4] + (state->dispmag * temp) + // state->x_prop[6 * i + 4] = state->x[6 *i + 4] + (state->dispmag * rand_neg1_to_1()); + temp=rand_neg1_to_1(); + printf("random_no: %f", temp); + state->x_prop[6 * i + 5] = state->x[6 *i + 5] + (state->dispmag * temp); + // state->x_prop[6 * i + 5] = state->x[6 *i + 5] + (state->dispmag * rand_neg1_to_1()); + // printf("com of frag %li x: %f y: %f z: %f \n", i, state->x_prop[6 * i + 0], state->x_prop[6 * i + 1], state->x_prop[6 * i + 2]); + } + + //#mess with translation + +// printf("finishes mc_rand\n"); +} + +static bool check_acceptance_ratio(struct mc_state *state, double new_energy, double old_energy){ +// #Insert Jay's acceptance ratio script thing here; + + bool allow_move = false; +// fprintf(stdout, "Checking, new=%lf, old=%lf\n", new_energy, old_energy); + + if (new_energy < old_energy){ + allow_move = true; + state->f = new_energy; + } + + else { + + double temperature; + temperature = state->temperature; + + rand(); + //rand_init(); + double epsilon= rand_normal(); +// double epsilon = rand_uniform_1(); + double delta_e = new_energy - old_energy; + double exp_value = -delta_e / (BOLTZMANN * temperature); + double bf = exp(exp_value); + +// fprintf(stdout, "Comparing, delta_e=%lf, exp_value=%lf, bf=%lf\n", +// delta_e, exp_value, bf); + + if (epsilon < bf ) { + allow_move = true; + state->f = new_energy; + } + } +// printf("check ratio\n"); +// printf("new_energy %f\n", new_energy); +// printf("old_energy %f\n", old_energy); + return allow_move; + +} + +static bool mc_step(struct mc_state *state){ + assert(state); + + bool allow_step = false; + + mc_rand(state); + + // state->task should be an integer, not a string (would be much easier + // to work with) + + // Nothing that I can see ever changes the value of state->task, + // so both if statements will always fail. + // Presumably there should be code somewhere that sets state-task + // to FG or NEW_X. + fprintf(stdout, "Setting state->f_prop\n"); + state->f_prop = state->func(state->n, state->x_prop, state->data); + fprintf(stdout, "Set state->f_prop %lf, state->f is %lf\n", + state->f_prop, state->f); + + // Maybe this code should always happen with no if around it? + + allow_step = check_acceptance_ratio(state, state->f_prop, state->f); + + return allow_step; +} + +static double compute_efp(size_t n, const double *x, void *data) +{ + size_t n_frags, n_charge; + //const double *coord = x; + // Why pass in void* and cast to state*? Far safer to have a state* parameter. + struct state *state = (struct state *)data; + struct efp_energy energy; + // Why does this duplicate part of compute_energy, + // i.e. efp_get_frag_count, then call compute_energy? + check_fail(efp_get_frag_count(state->efp, &n_frags)); + + /* Debugging */ +// fprintf(stdout, "compute_efp, n=%lu\n", n); +// check_fail(efp_set_coordinates(struct efp *efp, enum efp_coord_type coord_type, const double *coord)) +// print_energy(state); +// for (size_t i = 0; i < n_frags; i++, coord += 6) { +// fprintf(stdout, "compute_efp, i=%lu, x[i]=%e\n", i, *coord); +// } + /* End debugging */ + + check_fail(efp_get_point_charge_count(state->efp, &n_charge)); + + assert(n == (6 * n_frags + 3 * n_charge)); + + check_fail(efp_set_coordinates(state->efp, EFP_COORD_TYPE_XYZABC, x)); + check_fail(efp_set_point_charge_coordinates(state->efp, x + 6 * n_frags)); + + compute_energy(state, false); + check_fail(efp_get_energy(state->efp, &energy)); + /* + efp_get_energy + */ + + //fprintf(stdout, 'Energies 1 %f\n', energy.electrostatic); + //fprintf(stdout, 'Energies 2 %lf\n', energy.polarization); + //fprintf(stdout, 'Energies 3 %lf\n', energy.dispersion); + //fprintf(stdout, 'Energies 4 %lf\n', energy.exchange_repulsion); + state->energy = energy.electrostatic + energy.polarization + energy.dispersion + energy.exchange_repulsion; + + //#we randomized gradients before so don't worry; + //#memset(gx, state->grad, (6 * n_frags + 3 * n_charge) * sizeof(double)); + return(state->energy); +} + +void mc_shutdown(struct mc_state *state) +{ + if (state) { + free(state->x); + free(state->x_prop); + free(state); + } +} + +void sim_mc(struct state *state){ + + msg ("MONTE CARLO JOB \n"); + + size_t n_frags, n_charge, n_coord; + //double rms_grad, max_grad; + + check_fail(efp_get_frag_count(state->efp, & n_frags)); + check_fail(efp_get_point_charge_count(state->efp, &n_charge)); + + n_coord = 6 * n_frags + 3 * n_charge;// (xyzabc + charge coordinages = arrazy of size 9) + + struct mc_state *mc_state = mc_create(n_coord); + + mc_state->n_charge = n_charge; + mc_state->dispmag = cfg_get_double(state->cfg, "dispmag_modifier"); + + if (!mc_state) + error("unable to create an move!"); + +// #sets compute_efp as opt_state->compute_efp + mc_set_func(mc_state, compute_efp); + +// #sets opt_state->data = state; + mc_set_user_data(mc_state, state); + + +// #allocaates array of n_coord size and grad of n_coord]; + double coord[n_coord]; //, grad[n_coord]; + +// #copies state->efp, into coord for each fragment; + check_fail(efp_get_coordinates(state->efp, coord)); + check_fail(efp_get_point_charge_coordinates(state->efp, coord + 6 * n_frags)); + + mc_state->temperature = cfg_get_double(state->cfg, "temperature"); + mc_state->dispmag_threshold = cfg_get_double(state->cfg, "dispmag_threshold"); + mc_state->dispmag_modifier = cfg_get_double(state->cfg, "dispmag_modifier"); + mc_state->dispmag_modify_steps = cfg_get_int(state->cfg, "dispmag_modify_steps"); + +// #does an efp_compute with coord + if (mc_init(mc_state, n_coord, coord)) { + error("unable to initialize an optimizer"); + } + + mc_state->n_frags = n_frags; + + double e_old = mc_get_fx(mc_state); +// printf("e_old %f\n", e_old); +// #sets up empty array; +// memset(grad,0, n_coord*sizeof(double)); + + msg(" INITIAL STATE\n\n"); + print_status(state, 0.0); + double e_new; + bool allow_step; + double acceptance_ratio; + for (int step = 1; step <= cfg_get_int(state->cfg, "max_steps"); step++) { + msg(" STATE AFTER %d STEPS\n\n", step); + allow_step = mc_step(mc_state); + fprintf(stdout, "Allow step: %d\n", allow_step); + if (allow_step) { + // Can only memcpy up to the size that was allocated + memcpy(mc_state->x, mc_state->x_prop, mc_state->n * sizeof(double)); + mc_state->f = mc_state->f_prop; + + mc_state->n_accept++; + + e_new = mc_get_fx(mc_state); + print_status(state, e_new-e_old); + + // if (state->step % DISPMAG_MODIFY_STEPS == 0) { + // if (state->dispmag <= DISPMAG_THRESHOLD) { + // fprintf(stdout, "dividing dispmag\n"); + // state->dispmag = state->dispmag / DISPMAG_MODIFIER; + // } else { + // fprintf(stdout, "multiplying dispmag\n"); + // state->dispmag = state->dispmag * DISPMAG_MODIFIER; + // } + // msg(" NEW DISPMAG %e\n\n", state->dispmag); + // } + + }else{ + mc_state->n_reject++; + } + + if ((step % mc_state->dispmag_modify_steps) == 0) { + acceptance_ratio = (double)mc_state->n_accept/step; + fprintf(stdout, "Step: %d, acceptance ratio: %lf\n", step, acceptance_ratio); +// if ((acceptance_ratio < (mc_state->dispmag_threshold * 1.2))) { + if (acceptance_ratio < mc_state->dispmag_threshold){ + mc_state->dispmag = (mc_state->dispmag / mc_state->dispmag_modifier); + printf("goes through increasing dispmag"); + } + if (acceptance_ratio > mc_state->dispmag_threshold){ +// if ((acceptance_ratio > (mc_state->dispmag_threshold*0.8))) { + mc_state->dispmag = (mc_state->dispmag * mc_state->dispmag_modifier); + // printf("goes through decreasing dispmag"); + } + msg(" NEW DISPMAG %e\n\n", mc_state->dispmag); + } + + // Step always errors: + // step result is: 1, error is: 1 + + } + + msg(" FINAL STATE\n\n"); + msg(" TOTAL STEP ACCEPTED: %d\n", mc_state->n_accept); + msg(" TOTAL STEPS REJECTED: %d\n", mc_state->n_reject); + print_status(state, e_new); + mc_shutdown(mc_state); + + msg(" MONTE CARLO JOB DONE\n"); + +} diff --git a/efpmd/src/mc.h b/efpmd/src/mc.h new file mode 100644 index 00000000..b7f1630c --- /dev/null +++ b/efpmd/src/mc.h @@ -0,0 +1,24 @@ +#include + +enum mc_result { + MC_RESULT_SUCCESS = 0, + MC_RESULT_ERROR +}; + +struct mc_state; + + +typedef double (*mc_func_t)(size_t, const double *, void *); + +struct mc_state *mc_create(size_t); +enum mc_result mc_init(struct mc_state *, size_t, const double *); +void mc_set_func(struct mc_state *, mc_func_t); +void mc_set_user_data(struct mc_state *, void *); + +double mc_get_fx(struct mc_state *); +void mc_get_x(struct mc_state *, size_t, double *); + +void mc_shutdown(struct mc_state *); + + + diff --git a/efpmd/src/mc_direct.c b/efpmd/src/mc_direct.c new file mode 100644 index 00000000..ec5a4517 --- /dev/null +++ b/efpmd/src/mc_direct.c @@ -0,0 +1,412 @@ +#include +#include +#include +#include + +#include "common.h" +#include "mc.h" +#include "rand.h" + + +#define DISPMAG_THRESHOLD 0.5 +#define DISPMAG_MODIFIER 0.95 +#define DISPMAG_MODIFY_STEPS 100 + +void sim_mc(struct state *state); + +struct mc_state { + size_t n; + size_t n_frags; + double *x; + double f; + char task[60]; + mc_func_t func; + void *data; // Why is this not a state*? It is cast to one later + double *x_prop; + double f_prop; + double n_charge; + int step; + int n_accept; + int n_reject; + double dispmag; + double dispmag_threshold; + double dispmag_modifier; + int dispmag_modify_steps; + double anglemag; + double temperature; + vec_t box; +}; + +struct mc_state *mc_create(size_t n) +{ + struct mc_state *state = calloc(1, sizeof(struct mc_state)); + assert(state); + + state->n = n; + + state->x = calloc(n, sizeof(double)); + assert(state->x); + state->x_prop= calloc(n, sizeof(double)); + assert(state->x_prop); + + return state; +} + +enum mc_result mc_init(struct mc_state *state, size_t n, const double *x) +{ +// fprintf(stdout, "\n----mc init----\n\n"); + assert(state); + assert(n == state->n); + assert(x); + + memcpy(state->x, x, n * sizeof(double)); + memset(state->task, '\0', sizeof(state->task)); + +// state->dispmag = cfg_get_double(state->cfg, "dispmag_threshold"); + state->n_accept = 0; + state->n_reject = 0; + state->step = 1; + + const char start[] = "START"; + strncpy(state->task, start, sizeof(start)); + + if (strncmp(state->task, start, sizeof(start)) != 0) { +// fprintf(stdout, "\n----failed strncmp %s----\n\n", state->task); +//return MC_RESULT_ERROR; + } + +// fprintf(stdout, "Setting state->f\n"); + state->f = state->func(state->n, state->x, state->data); + + if (isnan(state->f)) { + // fprintf(stdout, "\n----failed isnan %lf----\n\n", state->f); + return MC_RESULT_ERROR; + } + + return MC_RESULT_SUCCESS; +} + +void mc_set_func(struct mc_state *state, mc_func_t func) +{ + assert(state); + state->func = func; +} + +void mc_set_user_data(struct mc_state *state, void *data) +{ + assert(state); + state->data = data; +} + +double mc_get_fx(struct mc_state *state) +{ + assert(state); + return state->f; +} + +static void print_restart(struct efp *efp) +{ + size_t n_frags; + check_fail(efp_get_frag_count(efp, &n_frags)); + + double coord[6 * n_frags]; + check_fail(efp_get_coordinates(efp, coord)); + + msg(" RESTART DATA\n\n"); + + for (size_t i = 0; i < n_frags; i++) { + char name[64]; + check_fail(efp_get_frag_name(efp, i, sizeof(name), name)); + + coord[6 * i + 0] *= BOHR_RADIUS; + coord[6 * i + 1] *= BOHR_RADIUS; + coord[6 * i + 2] *= BOHR_RADIUS; + + print_fragment(name, coord + 6 * i, NULL); + } + + size_t n_charges; + check_fail(efp_get_point_charge_count(efp, &n_charges)); + + if (n_charges > 0) { + double q[n_charges]; + check_fail(efp_get_point_charge_values(efp, q)); + + double xyz[3 * n_charges]; + check_fail(efp_get_point_charge_coordinates(efp, xyz)); + + for (size_t i = 0; i < n_charges; i++) { + double x = xyz[3 * i + 0] * BOHR_RADIUS; + double y = xyz[3 * i + 1] * BOHR_RADIUS; + double z = xyz[3 * i + 2] * BOHR_RADIUS; + + print_charge(q[i], x, y, z); + } + } + + msg("\n"); +} + +static void print_status(struct state *state, double e_diff) +{ + print_geometry(state->efp); + print_restart(state->efp); + print_energy(state); + + msg("%30s %16.10lf\n", "ENERGY CHANGE", e_diff); + msg("\n\n"); + + fflush(stdout); +} + +static void mc_rand(struct mc_state *state, int frag_no){ + + // printf("n_frags in system: %li\n", state->n_frags); + for (size_t i = 0; i < state->n_frags; i++){ + + // printf("dispmag %f", state->dispmag); + double temp; +// rand_init(); + // printf("goes through mc_rand before\n"); + + state->x_prop[6 * i + 0] = state->x[6 *i + 0]; + state->x_prop[6 * i + 1] = state->x[6 *i + 1]; + state->x_prop[6 * i + 2] = state->x[6 *i + 2]; + state->x_prop[6 * i + 3] = state->x[6 *i + 3]; + state->x_prop[6 * i + 4] = state->x[6 *i + 4]; + state->x_prop[6 * i + 5] = state->x[6 *i + 5]; + + // printf("com of frag %li x: %f y: %f z: %f \n", i, state->x_prop[6 * i + 0], state->x_prop[6 * i + 1], state->x_prop[6 * i + 2]); + + if(i==frag_no){ + temp = rand_neg1_to_1(); + state->x_prop[6 * i + 0] = state->x[6 *i + 0] + (state->dispmag * temp); + printf("rand_no:%f ", temp); + temp = rand_neg1_to_1(); + state->x_prop[6 * i + 1] = state->x[6 *i + 1] + (state->dispmag * temp); + printf("rand_no:%f ", temp); + temp = rand_neg1_to_1(); + printf("rand_no:%f \n", temp); + state->x_prop[6 * i + 2] = state->x[6 *i + 2] + (state->dispmag * temp); + state->x_prop[6 * i + 3] = state->x[6 *i + 3] + (state->dispmag * rand_neg1_to_1()); + state->x_prop[6 * i + 4] = state->x[6 *i + 4] + (state->dispmag * rand_neg1_to_1()); + state->x_prop[6 * i + 5] = state->x[6 *i + 5] + (state->dispmag * rand_neg1_to_1()); + // printf("com of frag %li x: %f y: %f z: %f \n", i, state->x_prop[6 * i + 0], state->x_prop[6 * i + 1], state->x_prop[6 * i + 2]); + } + } + + // printf("finishes mc_rand\n"); +} + +static bool check_acceptance_ratio(struct mc_state *state, double new_energy, double old_energy){ +// #Insert Jay's acceptance ratio script thing here; + + bool allow_move = false; +// fprintf(stdout, "Checking, new=%lf, old=%lf\n", new_energy, old_energy); + + if (new_energy < old_energy){ + allow_move = true; + state->f = new_energy; + } + + else { + + double temperature; + temperature = state->temperature; + +// rand(); +// rand_init(); + double epsilon= rand_normal(); +// double epsilon = rand_uniform_1(); + double delta_e = new_energy - old_energy; + double exp_value = -delta_e / (BOLTZMANN * temperature); + double bf = exp(exp_value); + +// fprintf(stdout, "Comparing, delta_e=%lf, exp_value=%lf, bf=%lf\n", +// delta_e, exp_value, bf); + + if (epsilon < bf ) { + allow_move = true; + state->f = new_energy; + } + } +// printf("check ratio\n"); +// printf("new_energy %f\n", new_energy); +// printf("old_energy %f\n", old_energy); + return allow_move; + +} + +static bool mc_step(struct mc_state *state, int frag_no){ + assert(state); + + bool allow_step = false; + + mc_rand(state, frag_no); + + +// fprintf(stdout, "Setting state->f_prop\n"); + state->f_prop = state->func(state->n, state->x_prop, state->data); +// fprintf(stdout, "Set state->f_prop %lf, state->f is %lf\n", +// state->f_prop, state->f); + + allow_step = check_acceptance_ratio(state, state->f_prop, state->f); + + return allow_step; +} + +static double compute_efp(size_t n, const double *x, void *data) +{ + size_t n_frags, n_charge; + //const double *coord = x; + // Why pass in void* and cast to state*? Far safer to have a state* parameter. + struct state *state = (struct state *)data; + struct efp_energy energy; + // Why does this duplicate part of compute_energy, + // i.e. efp_get_frag_count, then call compute_energy? + check_fail(efp_get_frag_count(state->efp, &n_frags)); + + /* Debugging */ +// fprintf(stdout, "compute_efp, n=%lu\n", n); +// check_fail(efp_set_coordinates(struct efp *efp, enum efp_coord_type coord_type, const double *coord)) +// print_energy(state); +// for (size_t i = 0; i < n_frags; i++, coord += 6) { +// fprintf(stdout, "compute_efp, i=%lu, x[i]=%e\n", i, *coord); +// } + /* End debugging */ + + check_fail(efp_get_point_charge_count(state->efp, &n_charge)); + + assert(n == (6 * n_frags + 3 * n_charge)); + + check_fail(efp_set_coordinates(state->efp, EFP_COORD_TYPE_XYZABC, x)); + check_fail(efp_set_point_charge_coordinates(state->efp, x + 6 * n_frags)); + + compute_energy(state, false); + check_fail(efp_get_energy(state->efp, &energy)); + /* + efp_get_energy + */ + + //fprintf(stdout, 'Energies 1 %f\n', energy.electrostatic); + //fprintf(stdout, 'Energies 2 %lf\n', energy.polarization); + //fprintf(stdout, 'Energies 3 %lf\n', energy.dispersion); + //fprintf(stdout, 'Energies 4 %lf\n', energy.exchange_repulsion); + state->energy = energy.electrostatic + energy.polarization + energy.dispersion + energy.exchange_repulsion; + + //#we randomized gradients before so don't worry; + //#memset(gx, state->grad, (6 * n_frags + 3 * n_charge) * sizeof(double)); + return(state->energy); +} + +void mc_shutdown(struct mc_state *state) +{ + if (state) { + free(state->x); + free(state->x_prop); + free(state); + } +} + +void sim_mc(struct state *state){ + + msg ("MONTE CARLO JOB \n"); + + size_t n_frags, n_charge, n_coord; + + + check_fail(efp_get_frag_count(state->efp, & n_frags)); + check_fail(efp_get_point_charge_count(state->efp, &n_charge)); + + n_coord = 6 * n_frags + 3 * n_charge; + + struct mc_state *mc_state = mc_create(n_coord); + mc_state->box = box_from_str(cfg_get_string(state->cfg, "periodic_box")); + mc_state->n_charge = n_charge; + mc_state->dispmag = cfg_get_double(state->cfg, "dispmag_modifier"); + + if (!mc_state) + error("unable to create an move!"); + + mc_set_func(mc_state, compute_efp); + + mc_set_user_data(mc_state, state); + + + double coord[n_coord]; + + check_fail(efp_get_coordinates(state->efp, coord)); + check_fail(efp_get_point_charge_coordinates(state->efp, coord + 6 * n_frags)); + + mc_state->temperature = cfg_get_double(state->cfg, "temperature"); + mc_state->dispmag_threshold = cfg_get_double(state->cfg, "dispmag_threshold"); + mc_state->dispmag_modifier = cfg_get_double(state->cfg, "dispmag_modifier"); + mc_state->dispmag_modify_steps = cfg_get_int(state->cfg, "dispmag_modify_steps"); + + if (mc_init(mc_state, n_coord, coord)) { + error("unable to initialize an optimizer"); + } + + mc_state->n_frags = n_frags; + + double e_old = mc_get_fx(mc_state); + // printf("e_old %f\n", e_old); + + msg(" INITIAL STATE\n\n"); + print_status(state, 0.0); + double e_new; + bool allow_step; + double acceptance_ratio; + int step=1; + int frag_no=0; + rand_init(); + while ( step <= cfg_get_int(state->cfg, "max_steps")){ + msg(" STATE AFTER %d STEPS\n\n", step); + allow_step = mc_step(mc_state, frag_no); + + if(allow_step){ + memcpy(mc_state->x, mc_state->x_prop, mc_state->n * sizeof(double)); + mc_state->f = mc_state->f_prop; + + mc_state->n_accept++; + + e_new = mc_get_fx(mc_state); + print_status(state, e_new-e_old); + } + else{ + mc_state->n_reject++; + } + + if ((step % mc_state->dispmag_modify_steps) == 0) { + acceptance_ratio = (double)mc_state->n_accept/step; + // fprintf(stdout, "Step: %d, acceptance ratio: %lf\n", step, acceptance_ratio); + if (acceptance_ratio < mc_state->dispmag_threshold){ + mc_state->dispmag = (mc_state->dispmag / mc_state->dispmag_modifier); + // printf("goes through increasing dispmag"); + } + if (acceptance_ratio > mc_state->dispmag_threshold){ + mc_state->dispmag = (mc_state->dispmag * mc_state->dispmag_modifier); + //printf("goes through decreasing dispmag"); + } + + msg(" NEW DISPMAG %e\n\n", mc_state->dispmag); + } + + step++; + frag_no++; + + if (frag_no == n_frags){ + frag_no = 0; + } + } + + msg(" FINAL STATE\n\n"); + msg(" TOTAL STEP ACCEPTED: %d\n", mc_state->n_accept); + msg(" TOTAL STEPS REJECTED: %d\n", mc_state->n_reject); + print_status(state, e_new); + mc_shutdown(mc_state); + + msg(" MONTE CARLO JOB DONE\n"); + +} + diff --git a/efpmd/src/mc_direct.h b/efpmd/src/mc_direct.h new file mode 100644 index 00000000..b7f1630c --- /dev/null +++ b/efpmd/src/mc_direct.h @@ -0,0 +1,24 @@ +#include + +enum mc_result { + MC_RESULT_SUCCESS = 0, + MC_RESULT_ERROR +}; + +struct mc_state; + + +typedef double (*mc_func_t)(size_t, const double *, void *); + +struct mc_state *mc_create(size_t); +enum mc_result mc_init(struct mc_state *, size_t, const double *); +void mc_set_func(struct mc_state *, mc_func_t); +void mc_set_user_data(struct mc_state *, void *); + +double mc_get_fx(struct mc_state *); +void mc_get_x(struct mc_state *, size_t, double *); + +void mc_shutdown(struct mc_state *); + + + diff --git a/efpmd/src/psp.c b/efpmd/src/psp.c new file mode 100644 index 00000000..146932a8 --- /dev/null +++ b/efpmd/src/psp.c @@ -0,0 +1,55 @@ +#include "common.h" + +void print_paired_energy_coord(struct state *state); +void sim_psp(struct state *state); + +void print_paired_energy_coord(struct state *state){ + + size_t n_frags; + double coord[6 * n_frags]; + + check_fail(efp_get_frag_count(state->efp, &n_frags)); + check_fail(efp_get_coordinates(state->efp, coord)); + + for (size_t i=0; i cfg, "ligand"); + + check_fail(efp_get_frag_name(state->efp, i, sizeof(name),name)); + check_fail(efp_get_frag_name(state->efp, ligand_index, sizeof(ligand),ligand)); + check_fail(efp_get_frag_atom_count(state->efp, i, & n_atoms)); + + struct efp_atom atoms[n_atoms]; + check_fail(efp_get_frag_atoms(state->efp, i, n_atoms, atoms)); + + msg("fragment %s\n", name); + + for (size_t a = 0; a < n_atoms; a++) { + double x = atoms[a].x * BOHR_RADIUS; + double y = atoms[a].y * BOHR_RADIUS; + double z = atoms[a].z * BOHR_RADIUS; + + msg(" %-16s %12.6lf %12.6lf %12.6lf\n", atoms[a].label, x, y, z); + } + + + msg(" PAIRWISE-EFP ENERGY BETWEEN FRAGMENT %zu (%s) with LIGAND %zu (%s) \n", i+1, name, ligand_index, ligand); + msg(" %16.8s %16.8s %16.8s %16.8s %16.8s %16.8s \n", "ELEC", "POL", "DISP", "EXCH REP", "CHR-PEN", "TOTAL"); + print_six_t(state->energy_components + 6 * i); + msg("\n\n"); + + } +} +void sim_psp(struct state *state) +{ + msg("PAIRWISE SINGLE POINT ENERGY JOB\n\n\n"); + + print_geometry(state->efp); + compute_energy(state, false); + print_paired_energy_coord(state); + print_energy(state); + + msg("PAIRWISE SINGLE POINT ENERGY JOB COMPLETED SUCCESSFULLY\n"); +} diff --git a/efpmd/src/rand.c b/efpmd/src/rand.c index 806754d6..4104879e 100644 --- a/efpmd/src/rand.c +++ b/efpmd/src/rand.c @@ -61,3 +61,11 @@ double rand_normal(void) return sqrt(-2.0 * log(a)) * cos(2.0 * PI * b); } + +double rand_range(double low, double high) { + return (rand()/(double)(RAND_MAX))*abs(low-high) + low; +} + +double rand_neg1_to_1() { + return rand_range(-1, 1); +} diff --git a/efpmd/src/rand.h b/efpmd/src/rand.h index 68a47ec5..f8cbee7f 100644 --- a/efpmd/src/rand.h +++ b/efpmd/src/rand.h @@ -31,5 +31,7 @@ void rand_init(void); double rand_uniform_1(void); double rand_uniform_2(void); double rand_normal(void); +double rand_range(double low, double high); +double rand_neg1_to_1(); #endif /* EFPMD_RAND_H */ diff --git a/fraglib/water.efp b/fraglib/water.efp new file mode 100644 index 00000000..1df0f41e --- /dev/null +++ b/fraglib/water.efp @@ -0,0 +1,398 @@ + $WATER_L +Water Elec.: 6-31+G* Rest: 6-311++G(3df,2p) + COORDINATES (BOHR) +A01O1 0.0000000000 0.0000000000 0.1255395693 15.9949100 8.0 +A02H2 0.0000000000 1.4233416140 -0.9962017770 1.0078250 1.0 +A03H3 0.0000000000 -1.4233416140 -0.9962017770 1.0078250 1.0 +BO21 0.0000000000 0.7116708070 -0.4353311039 0.0000000 0.0 +BO31 0.0000000000 -0.7116708070 -0.4353311039 0.0000000 0.0 + STOP + MONOPOLES +A01O1 -8.5200541123 8.00000 +A02H2 -0.3298047018 1.00000 +A03H3 -0.3298047018 1.00000 +BO21 -0.4101682420 0.00000 +BO31 -0.4101682420 0.00000 + STOP + DIPOLES +A01O1 0.0000000000 0.0000000000 -0.3368584462 +A02H2 0.0000000000 -0.0039450703 0.0015179005 +A03H3 0.0000000000 0.0039450703 0.0015179005 +BO21 0.0000000000 -0.2704020610 0.2260545489 +BO31 0.0000000000 0.2704020610 0.2260545489 + STOP + QUADRUPOLES +A01O1 -5.1058249624 -4.0609416879 -4.5118297529 0.0000000000 > + 0.0000000000 0.0000000000 +A02H2 -0.1559960410 -0.1514288374 -0.1548217038 0.0000000000 > + 0.0000000000 -0.0005810529 +A03H3 -0.1559960410 -0.1514288374 -0.1548217038 0.0000000000 > + 0.0000000000 0.0005810529 +BO21 -0.1449461257 -0.1530574655 -0.1594789197 0.0000000000 > + 0.0000000000 0.0177201093 +BO31 -0.1449461257 -0.1530574655 -0.1594789197 0.0000000000 > + 0.0000000000 -0.0177201093 + STOP + OCTUPOLES +A01O1 0.0000000000 0.0000000000 -0.8474882066 0.0000000000 > + -0.2795983055 0.0000000000 -0.2481159429 0.0000000000 > + 0.0000000000 0.0000000000 +A02H2 0.0000000000 -0.0138438818 0.0061442570 -0.0036774535 > + 0.0019555468 0.0000000000 0.0020911242 0.0000000000 > + -0.0039056293 0.0000000000 +A03H3 0.0000000000 0.0138438818 0.0061442570 0.0036774535 > + 0.0019555468 0.0000000000 0.0020911242 0.0000000000 > + 0.0039056293 0.0000000000 +BO21 0.0000000000 -0.6605365655 0.5511131342 -0.2078157796 > + 0.1780416538 0.0000000000 0.2042515695 0.0000000000 > + -0.2316555095 0.0000000000 +BO31 0.0000000000 0.6605365655 0.5511131342 0.2078157796 > + 0.1780416538 0.0000000000 0.2042515695 0.0000000000 > + 0.2316555095 0.0000000000 + STOP + POLARIZABLE POINTS +CT1 -0.0000000007 -0.7507696937 -0.5008102771 + 0.8132534557 2.8017041589 1.8823977616 0.0000000036 > + 0.0000000033 1.4099457182 0.0000000013 0.0000000011 > + 1.2385572984 +CT2 -0.0000000011 0.7507696938 -0.5008102772 + 0.8132534555 2.8017041566 1.8823977609 -0.0000000048 > + 0.0000000043 -1.4099457160 -0.0000000022 0.0000000018 > + -1.2385572979 +CT3 0.5000589317 0.0000000001 0.3913840809 + 2.7144212891 1.4598924317 1.8794937574 0.0000000004 > + 1.0876928996 0.0000000005 -0.0000000000 0.9801344562 > + 0.0000000005 +CT4 -0.5000589299 -0.0000000002 0.3913840886 + 2.7144212455 1.4598924417 1.8794937817 0.0000000008 > + -1.0876929034 -0.0000000011 0.0000000009 -0.9801344592 > + -0.0000000011 + STOP + DYNAMIC POLARIZABLE POINTS +CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.002792I A.U. + 0.8131794967 2.8015947713 1.8823043301 0.0000000018 > + 0.0000000015 1.4099788032 0.0000000013 0.0000000011 > + 1.2384581559 +CT 2 -0.0000000011 0.7507696938 -0.5008102772 + 0.8131794965 2.8015947706 1.8823043294 -0.0000000029 > + 0.0000000025 -1.4099788026 -0.0000000022 0.0000000018 > + -1.2384581553 +CT 3 0.5000589317 0.0000000001 0.3913840809 + 2.7144168483 1.4599527760 1.8794710357 0.0000000004 > + 1.0876746601 0.0000000005 0.0000000003 0.9800890701 > + 0.0000000005 +CT 4 -0.5000589299 -0.0000000002 0.3913840886 + 2.7144168033 1.4599527860 1.8794710600 0.0000000008 > + -1.0876746641 -0.0000000011 0.0000000006 -0.9800890731 > + -0.0000000011 +CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.015107I A.U. + 0.8130525100 2.8001300482 1.8813701374 0.0000000018 > + 0.0000000015 1.4089068092 0.0000000013 0.0000000011 > + 1.2372834476 +CT 2 -0.0000000011 0.7507696938 -0.5008102772 + 0.8130525098 2.8001300475 1.8813701366 -0.0000000029 > + 0.0000000025 -1.4089068086 -0.0000000022 0.0000000018 > + -1.2372834470 +CT 3 0.5000589317 0.0000000001 0.3913840809 + 2.7121224906 1.4594346166 1.8784017671 0.0000000004 > + 1.0859369129 0.0000000005 0.0000000003 0.9791790944 > + 0.0000000005 +CT 4 -0.5000589299 -0.0000000002 0.3913840886 + 2.7121224456 1.4594346266 1.8784017914 0.0000000008 > + -1.0859369169 -0.0000000011 0.0000000006 -0.9791790974 > + -0.0000000011 +CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.039002I A.U. + 0.8123117181 2.7915782139 1.8759232143 0.0000000018 > + 0.0000000015 1.4026518524 0.0000000013 0.0000000011 > + 1.2304460535 +CT 2 -0.0000000011 0.7507696938 -0.5008102772 + 0.8123117179 2.7915782132 1.8759232136 -0.0000000029 > + 0.0000000025 -1.4026518518 -0.0000000022 0.0000000018 > + -1.2304460529 +CT 3 0.5000589317 0.0000000001 0.3913840809 + 2.6988060039 1.4564067828 1.8721755815 0.0000000003 > + 1.0758866335 0.0000000005 0.0000000003 0.9738848561 > + 0.0000000005 +CT 4 -0.5000589299 -0.0000000002 0.3913840886 + 2.6988059593 1.4564067927 1.8721756056 0.0000000008 > + -1.0758866375 -0.0000000011 0.0000000006 -0.9738848591 > + -0.0000000011 +CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.077996I A.U. + 0.8097500587 2.7619355956 1.8571377670 0.0000000017 > + 0.0000000014 1.3810228725 0.0000000013 0.0000000011 > + 1.2070215331 +CT 2 -0.0000000011 0.7507696938 -0.5008102772 + 0.8097500585 2.7619355949 1.8571377663 -0.0000000028 > + 0.0000000024 -1.3810228719 -0.0000000022 0.0000000018 > + -1.2070215325 +CT 3 0.5000589317 0.0000000001 0.3913840809 + 2.6536539663 1.4458775861 1.8508110675 0.0000000003 > + 1.0422651219 0.0000000005 0.0000000003 0.9557765633 > + 0.0000000005 +CT 4 -0.5000589299 -0.0000000002 0.3913840886 + 2.6536539226 1.4458775958 1.8508110910 0.0000000008 > + -1.0422651257 -0.0000000011 0.0000000006 -0.9557765663 > + -0.0000000011 +CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.138651I A.U. + 0.8027500680 2.6809208091 1.8064814373 0.0000000015 > + 0.0000000013 1.3223315867 0.0000000013 0.0000000011 > + 1.1450803692 +CT 2 -0.0000000011 0.7507696938 -0.5008102772 + 0.8027500678 2.6809208084 1.8064814366 -0.0000000025 > + 0.0000000022 -1.3223315862 -0.0000000021 0.0000000017 > + -1.1450803687 +CT 3 0.5000589317 0.0000000001 0.3913840809 + 2.5373504077 1.4168208454 1.7940269559 0.0000000003 > + 0.9589637522 0.0000000005 0.0000000003 0.9081122993 > + 0.0000000005 +CT 4 -0.5000589299 -0.0000000002 0.3913840886 + 2.5373503666 1.4168208544 1.7940269779 0.0000000007 > + -0.9589637558 -0.0000000010 0.0000000006 -0.9081123021 > + -0.0000000010 +CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.233223I A.U. + 0.7857912722 2.4911378011 1.6908854199 0.0000000013 > + 0.0000000011 1.1874016773 0.0000000012 0.0000000010 > + 1.0106022917 +CT 2 -0.0000000011 0.7507696938 -0.5008102772 + 0.7857912720 2.4911378005 1.6908854193 -0.0000000021 > + 0.0000000018 -1.1874016768 -0.0000000020 0.0000000016 > + -1.0106022912 +CT 3 0.5000589317 0.0000000001 0.3913840809 + 2.2960400041 1.3469936044 1.6687545181 0.0000000002 > + 0.8016550117 0.0000000004 0.0000000002 0.8056992051 > + 0.0000000004 +CT 4 -0.5000589299 -0.0000000002 0.3913840886 + 2.2960399682 1.3469936117 1.6687545369 0.0000000006 > + -0.8016550147 -0.0000000009 0.0000000005 -0.8056992076 > + -0.0000000009 +CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.385897I A.U. + 0.7458923979 2.1142476726 1.4677791382 0.0000000009 > + 0.0000000008 0.9315441585 0.0000000010 0.0000000008 > + 0.7788113159 +CT 2 -0.0000000011 0.7507696938 -0.5008102772 + 0.7458923978 2.1142476720 1.4677791376 -0.0000000015 > + 0.0000000013 -0.9315441581 -0.0000000017 0.0000000013 > + -0.7788113156 +CT 3 0.5000589317 0.0000000001 0.3913840809 + 1.8949024970 1.1995298275 1.4412578958 0.0000000002 > + 0.5853218479 0.0000000003 0.0000000002 0.6320918929 > + 0.0000000003 +CT 4 -0.5000589299 -0.0000000002 0.3913840886 + 1.8949024695 1.1995298320 1.4412579093 0.0000000004 > + -0.5853218501 -0.0000000007 0.0000000005 -0.6320918950 > + -0.0000000007 +CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.649114I A.U. + 0.6508458927 1.5228110508 1.1127508806 0.0000000006 > + 0.0000000005 0.5713108273 0.0000000007 0.0000000006 > + 0.4833395473 +CT 2 -0.0000000011 0.7507696938 -0.5008102772 + 0.6508458925 1.5228110504 1.1127508802 -0.0000000010 > + 0.0000000009 -0.5713108270 -0.0000000012 0.0000000009 > + -0.4833395470 +CT 3 0.5000589317 0.0000000001 0.3913840809 + 1.3604205017 0.9366749222 1.1005869906 0.0000000001 > + 0.3687344725 0.0000000002 0.0000000002 0.4119601474 > + 0.0000000002 +CT 4 -0.5000589299 -0.0000000002 0.3913840886 + 1.3604204843 0.9366749233 1.1005869981 0.0000000003 > + -0.3687344739 -0.0000000005 0.0000000003 -0.4119601488 > + -0.0000000004 +CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 1.153904I A.U. + 0.4553874723 0.8429424364 0.6641629237 0.0000000004 > + 0.0000000003 0.2424489445 0.0000000004 0.0000000003 > + 0.2204276381 +CT 2 -0.0000000011 0.7507696938 -0.5008102772 + 0.4553874722 0.8429424362 0.6641629235 -0.0000000007 > + 0.0000000005 -0.2424489444 -0.0000000007 0.0000000005 > + -0.2204276380 +CT 3 0.5000589317 0.0000000001 0.3913840809 + 0.7831227809 0.5702168382 0.6672032167 0.0000000001 > + 0.1909716512 0.0000000001 0.0000000001 0.2054354323 > + 0.0000000001 +CT 4 -0.5000589299 -0.0000000002 0.3913840886 + 0.7831227723 0.5702168375 0.6672032197 0.0000000002 > + -0.1909716520 -0.0000000002 0.0000000002 -0.2054354332 > + -0.0000000002 +CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 2.307592I A.U. + 0.2018114381 0.3082139811 0.2612862929 0.0000000002 > + 0.0000000001 0.0646883101 0.0000000001 0.0000000001 > + 0.0646228791 +CT 2 -0.0000000011 0.7507696938 -0.5008102772 + 0.2018114381 0.3082139810 0.2612862929 -0.0000000003 > + 0.0000000002 -0.0646883100 -0.0000000002 0.0000000002 > + -0.0646228791 +CT 3 0.5000589317 0.0000000001 0.3913840809 + 0.3048583023 0.2260907234 0.2627100866 0.0000000000 > + 0.0669072366 0.0000000000 0.0000000000 0.0680795721 > + 0.0000000000 +CT 4 -0.5000589299 -0.0000000002 0.3913840886 + 0.3048582993 0.2260907229 0.2627100874 0.0000000001 > + -0.0669072369 -0.0000000001 0.0000000001 -0.0680795724 > + -0.0000000001 +CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 5.957643I A.U. + 0.0421338233 0.0572649702 0.0509642032 0.0000000000 > + 0.0000000000 0.0090808366 0.0000000000 0.0000000000 > + 0.0094897092 +CT 2 -0.0000000011 0.7507696938 -0.5008102772 + 0.0421338233 0.0572649702 0.0509642032 -0.0000000001 > + 0.0000000000 -0.0090808366 -0.0000000000 0.0000000000 > + -0.0094897092 +CT 3 0.5000589317 0.0000000001 0.3913840809 + 0.0605400098 0.0453407704 0.0519378592 0.0000000000 > + 0.0118560860 0.0000000000 0.0000000000 0.0118562950 > + 0.0000000000 +CT 4 -0.5000589299 -0.0000000002 0.3913840886 + 0.0605400092 0.0453407703 0.0519378593 0.0000000000 > + -0.0118560860 -0.0000000000 0.0000000000 -0.0118562950 > + -0.0000000000 +CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W=32.239080I A.U. + 0.0016429718 0.0021453362 0.0019375988 0.0000000000 > + 0.0000000000 0.0003019160 0.0000000000 0.0000000000 > + 0.0003178636 +CT 2 -0.0000000011 0.7507696938 -0.5008102772 + 0.0016429718 0.0021453362 0.0019375988 -0.0000000000 > + 0.0000000000 -0.0003019160 -0.0000000000 0.0000000000 > + -0.0003178636 +CT 3 0.5000589317 0.0000000001 0.3913840809 + 0.0023674438 0.0017878459 0.0020378675 0.0000000000 > + 0.0004403656 0.0000000000 0.0000000000 0.0004386119 > + 0.0000000000 +CT 4 -0.5000589299 -0.0000000002 0.3913840886 + 0.0023674438 0.0017878459 0.0020378675 0.0000000000 > + -0.0004403656 -0.0000000000 0.0000000000 -0.0004386119 > + -0.0000000000 + STOP + PROJECTION BASIS SET +A01O1 0.0000000000 0.0000000000 0.1255395693 6.0 + S 6 + 1 8588.5000000000 1.20501289 + 2 1297.2300000000 2.21620477 + 3 299.2960000000 3.62745250 + 4 87.3771000000 4.88845231 + 5 25.6789000000 4.83572052 + 6 3.7400400000 0.53822949 + L 3 + 7 42.1175000000 1.34195780 5.58401753 + 8 9.6283700000 3.58711431 5.73336569 + 9 2.8533200000 -0.00512347 4.33295474 + L 1 + 10 0.9056610000 0.66165918 1.25935210 + L 1 + 11 0.2556110000 0.25620922 0.25906844 + L 1 + 12 0.0845000000 0.11169986 0.06493980 + D 1 + 13 5.1680000000 29.15572464 + D 1 + 14 1.2920000000 2.57702633 + D 1 + 15 0.3230000000 0.22777910 + F 1 + 16 1.4000000000 3.13864741 + +A02H2 0.0000000000 1.4233416140 -0.9962017770 1.0 + S 3 + 17 33.8650000000 0.25506932 + 18 5.0947900000 0.46010866 + 19 1.1587900000 0.67832145 + S 1 + 20 0.3258400000 0.30737135 + S 1 + 21 0.1027410000 0.12933556 + S 1 + 22 0.0360000000 0.05890294 + P 1 + 23 1.5000000000 2.36621477 + P 1 + 24 0.3750000000 0.41829163 + +A03H3 0.0000000000 -1.4233416140 -0.9962017770 1.0 + S 3 + 25 33.8650000000 0.25506932 + 26 5.0947900000 0.46010866 + 27 1.1587900000 0.67832145 + S 1 + 28 0.3258400000 0.30737135 + S 1 + 29 0.1027410000 0.12933556 + S 1 + 30 0.0360000000 0.05890294 + P 1 + 31 1.5000000000 2.36621477 + P 1 + 32 0.3750000000 0.41829163 + + STOP + MULTIPLICITY 1 + STOP + PROJECTION WAVEFUNCTION 4 65 + 1 1 4.95774642E-02 8.79043504E-02 3.16949128E-10 1.63895423E-01 1.25367887E-01 + 1 2-2.33453540E-01 4.73261774E-10 2.44447986E-01 1.90440836E-01-1.20942308E-01 + 1 3 4.50296610E-10 1.21113954E-01 1.21573446E-01 2.15653446E-02 8.43469420E-11 + 1 4 6.90310630E-03 1.68417324E-02 4.79155823E-03 3.61148628E-03 3.38069388E-03 + 1 5 0.00000000E+00-1.16062781E-12-2.20383363E-03 2.07592342E-02 8.13848212E-03 + 1 6 3.50476038E-03 0.00000000E+00-1.43089814E-11-1.93322189E-02 2.39012095E-02 + 1 7 3.32931333E-02 1.32793575E-02 0.00000000E+00-2.66217184E-11 4.97205942E-03 + 1 8 1.43429824E-12 6.38179057E-03 3.91536908E-03-1.18485737E-03-1.09331939E-03 + 1 9 9.59193413E-12 3.86590660E-03 6.50661199E-12 1.77728617E-03 0.00000000E+00 + 1 10 1.47673512E-02 5.45175401E-02 1.95999904E-02-2.38551287E-04 1.27716018E-11 + 1 11 4.76141611E-03 4.87478308E-03 2.23551647E-11-3.42917623E-04 1.42699225E-02 + 1 12-1.90092089E-01-2.94371176E-01-7.17686086E-02 8.15709627E-04 1.27716018E-11 + 1 13-1.41453617E-02-1.06545623E-02 2.23551647E-11-4.27313186E-02-3.19307786E-02 + 2 1-4.95774642E-02-8.79043505E-02-5.21503572E-10 1.63895423E-01-1.25367887E-01 + 2 2 2.33453540E-01-7.78698171E-10 2.44447986E-01-1.90440836E-01 1.20942308E-01 + 2 3-7.40911617E-10 1.21113954E-01-1.21573446E-01-2.15653446E-02-1.38783255E-10 + 2 4 6.90310630E-03-1.68417324E-02-4.79155823E-03-3.61148628E-03-3.38069388E-03 + 2 5 0.00000000E+00 1.90968044E-12-2.20383362E-03-2.07592342E-02-8.13848213E-03 + 2 6-3.50476039E-03 0.00000000E+00 2.35437938E-11-1.93322189E-02-2.39012095E-02 + 2 7-3.32931333E-02-1.32793575E-02 0.00000000E+00 4.38029956E-11 4.97205942E-03 + 2 8-2.35997385E-12 6.38179057E-03-3.91536908E-03-1.18485737E-03 1.09331939E-03 + 2 9-1.57824316E-11-3.86590660E-03-1.07058865E-11 1.77728617E-03 0.00000000E+00 + 2 10 1.90092089E-01 2.94371176E-01 7.17686086E-02-8.15709627E-04-2.10142113E-11 + 2 11-1.41453617E-02 1.06545623E-02-3.67828691E-11-4.27313186E-02 3.19307786E-02 + 2 12-1.47673512E-02-5.45175401E-02-1.95999904E-02 2.38551286E-04-2.10142113E-11 + 2 13 4.76141611E-03-4.87478308E-03-3.67828691E-11-3.42917625E-04-1.42699225E-02 + 3 1 6.71329578E-02 1.23756379E-01-2.04997714E-01-5.35650452E-11-1.31904514E-01 + 3 2-3.40468049E-01-3.06098277E-01-7.98915988E-11-1.90264702E-01-4.81450851E-01 + 3 3-2.91244770E-01-3.95830115E-11-1.43800654E-01-7.12751460E-02-5.45542763E-02 + 3 4-2.25610449E-12-2.08287115E-02 6.09546610E-03 6.89977652E-03 7.37460982E-03 + 3 5 0.00000000E+00 7.50675827E-04 7.20266895E-13 1.95637793E-02 1.84628263E-02 + 3 6 2.92592079E-02 0.00000000E+00 9.25482426E-03 6.31824340E-12 3.88947949E-02 + 3 7 2.47000771E-02 4.87061218E-02 0.00000000E+00 1.72185090E-02-1.62499100E-12 + 3 8-9.27681556E-04-2.08572572E-12-4.10361546E-03 3.87240457E-13 1.73889552E-04 + 3 9-6.20391223E-03-8.24996444E-04-4.20837436E-03-5.80860722E-13 0.00000000E+00 + 3 10 1.35822446E-02 7.64971633E-02 3.89792488E-02 1.21588032E-03-8.26047129E-03 + 3 11-8.75719442E-04-4.53173821E-03-1.44589692E-02-1.80906099E-02 4.38020211E-03 + 3 12 1.35822447E-02 7.64971634E-02 3.89792488E-02 1.21588032E-03-8.26047129E-03 + 3 13 8.75719445E-04-4.53173821E-03-1.44589692E-02 1.80906099E-02 4.38020212E-03 + 4 1 6.71329584E-02 1.23756380E-01 2.04997712E-01 1.09975988E-10-1.31904516E-01 + 4 2-3.40468052E-01 3.06098274E-01 1.64027818E-10-1.90264705E-01-4.81450856E-01 + 4 3 2.91244766E-01 8.12690583E-11-1.43800656E-01-7.12751469E-02 5.45542757E-02 + 4 4 4.63207524E-12-2.08287118E-02 6.09546615E-03 6.89977659E-03 7.37460989E-03 + 4 5 0.00000000E+00-7.50675818E-04-1.47880139E-12 1.95637795E-02 1.84628265E-02 + 4 6 2.92592083E-02 0.00000000E+00-9.25482415E-03-1.29721735E-11 3.88947953E-02 + 4 7 2.47000773E-02 4.87061223E-02 0.00000000E+00-1.72185088E-02 3.33631736E-12 + 4 8 9.27681545E-04 4.28226552E-12-4.10361552E-03-7.95054900E-13 1.73889559E-04 + 4 9 6.20391216E-03-8.24996469E-04 4.20837431E-03 1.19258243E-12 0.00000000E+00 + 4 10 1.35822453E-02 7.64971649E-02 3.89792494E-02 1.21588033E-03 8.26047119E-03 + 4 11-8.75719496E-04-4.53173824E-03 1.44589690E-02-1.80906102E-02 4.38020222E-03 + 4 12 1.35822451E-02 7.64971647E-02 3.89792493E-02 1.21588033E-03 8.26047119E-03 + 4 13 8.75719489E-04-4.53173825E-03 1.44589690E-02 1.80906102E-02 4.38020219E-03 + FOCK MATRIX ELEMENTS + -0.9058035027 0.1901912732 -0.9058035029 -0.1810852945 > + 0.1810852946 -0.6776031997 -0.1810852955 0.1810852954 > + -0.1671509150 -0.6776032021 + LMO CENTROIDS +CT1 -0.0000000007 -0.7507696937 -0.5008102771 +CT2 -0.0000000011 0.7507696938 -0.5008102772 +CT3 0.5000589317 0.0000000001 0.3913840809 +CT4 -0.5000589299 -0.0000000002 0.3913840886 + STOP +SCREEN2 (FROM VDWSCL= 0.700) + A01O1 1.000000000 1.881632497 + A02H2 1.000000000 2.540366329 + A03H3 1.000000000 2.540366329 + BO21 1.000000000 10.000000000 + BO31 1.000000000 10.000000000 +STOP + $END diff --git a/libefphelp b/libefphelp new file mode 100644 index 00000000..a0ba61cf --- /dev/null +++ b/libefphelp @@ -0,0 +1,86 @@ +1. git clone libefp and cd into that directory and run make + +2. Go into the bin directory, e.g. + + cd /Users/jialincheoh/libefp/bin + +3. Run libefp, e.g. : + + ./efpmd ../tests/disp_1a_mc.in + + +To modify, change code in efpmd/src +in efpmd/src: + + make + cp efpmd ../../bin/ + + + +Debugging + +If command is: ./efpmd ../tests/mc_1.in +then: +gdb ./efpmd + +run ../tests/mc_1.in + + +To get electricfence: +download from http://lh3lh3.users.sourceforge.net/download/efence_mac-2.1.13.tar.bz2 +in Terminal: +cd ~/Downloads/ +bunzip2 efence_mac-2.1.13.tar.bz2 +tar -xvf efence_mac-2.1.13.tar +cd efence_mac-2.1.13/ +make +mv libefence.a /usr/local/lib/ + + +The questions: +1. +Do we do the requested number of steps, and record how many are accepted/rejected? +OR +Do we keep going until we get the requested number of steps accepted? +(If the latter, what do we do if it never happens?) +Python code keeps going until we get the accepted values + +2. We are currently using mc->state->energy as the energy values compared in each +step. Is this really equivalent to the energy summation in the paper? +If so, do we simply show that value at the end as well, i.e. there is no extra +calculation for MC energy? + +3. What outputs should we be printing at the end. + + +MC + TOTAL ENERGY -0.0552509909 + +MD + TOTAL ENERGY -0.0001011034 + + +H20 +--- +$ python mc.py ../../input/mc/h2o.mc +0/10000 confs as of 12:40:03 +3620/10000 confs as of 12:40:04 +7417/10000 confs as of 12:40:05 +10000/10000 confs as of 12:40:06 + +$ cat ../../plot/mc/h2o.log + + ------------- Energy Component Properties [kcal/mol] ------------- + component avg std min max + ------------------------------------------------------------------ + Potential | 8.5977e-01 6.9946e-01 5.5148e-03 4.6959e+00 + Non-bonded | 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + Bonded | 8.5977e-01 6.9946e-01 5.5150e-03 4.6960e+00 + Boundary | 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + Vdw | 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + Elst | 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + Bonds | 5.9803e-01 5.8815e-01 2.0840e-04 3.3440e+00 + Angles | 2.6174e-01 3.7511e-01 5.3260e-06 3.4970e+00 + Torsions | 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + Outofplanes | 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + diff --git a/mc_orig.c b/mc_orig.c new file mode 100644 index 00000000..32c7d8fe --- /dev/null +++ b/mc_orig.c @@ -0,0 +1,315 @@ +/* +Here are is my proposal for the the structure of the mc.c file: + +void sim_mc(struct state *state); + this is the main subroutine that calls the following functions: +void mc_create(struct state *state); + allocates and assigns coordinates from the .efp and .inp input files for a libefp calculation. +void initialize_positions(struct state *state); + this is a necessary step to popular necessary data structures for MC. +void update_step_mc(struct state *state); + this is the function that your will be modifying for randomization of the center of mass (COM) position of fragments in a for loop. + +See below: +____________ +*/ + +#include "common.h" +#include "rand.h" + +#define MAX_ITER 10 + +struct body { + vec_t pos; + vec_t mc_pos; +}; + +struct mc { + size_t n_bodies; + struct body *bodies; + size_t n_freedom; + vec_t box; + int step; /* current md step */ + double potential_energy; + double xr_energy; /* used in multistep md */ + double *xr_gradient; /* used in multistep md */ + double (*get_invariant)(const struct mc *); + void (*update_step)(struct mc *); + struct state *state; + void *data; /* nvt/npt data */ +}; + +void sim_mc(struct state *state); + +/* +struct mc{ +size_t n_bodies; +struct body *bodies; +size_t n_freedom; +vec_t box; +int step; +double potential_energy; +struct state *state; +} + +void sim_mc(struct state *state); +void update_step_mc(struct mc *mc); +*/ + + +static struct mc *mc_create(struct state *state) { + struct mc *mc = xcalloc(1, sizeof(struct mc)); + + mc->state = state; + mc->box = box_from_str(cfg_get_string(state->cfg, "periodic_box")); + + mc->update_step = update_step_mc; + + mc->n_bodies = state->sys->n_frags; + mc->bodies = xcalloc(mc->n_bodies, sizeof(struct body)); + + double coord[6 * mc->n_bodies]; + check_fail(efp_get_coordinates(state->efp, coord)); + + for (size_t i = 0; i < mc->n_bodies; i++) { + struct body *body = mc->bodies + i; + + body->pos.x = coord[6 * i + 0]; + body->pos.y = coord[6 * i + 1]; + body->pos.z = coord[6 * i + 2]; + + double a = coord[6 * i + 3]; + double b = coord[6 * i + 4]; + double c = coord[6 * i + 5]; + + euler_to_matrix(a, b, c, &body->rotmat); + + } + + return (mc); +} + +static void initialize_positions(struct mc *mc) { + + for (size_t i = 0; i < mc->n_bodies; i++) { + double crd[12]; + + memcpy(crd, &mc->bodies[i].pos, 3 *sizeof(double)); + memcpy(crd + 3, &mc->bodies[i].rotmat, 9 * sizeof(double)); + + check_fail(efp_set_frag_coordinates(mc->state->efp, i, EFP_COORD_TYPE_ROTMAT, crd)); + + } + + compute_energy(mc->state, false); + + mc->potential_energy = mc->state->energy; + +} + +static void update_step_mc(struct mc *mc){ + + + for (size_t i = 0; i < mc->n_bodies; i++){ + + struct body *body = mc->bodies + i; + + //figure out how to scramble the positions for each fragment from body->pos.x; and store proposed new coordinates for each fragment at mc->bodies[i].proposed_pos. + + } + + for (size_t i = 0; i < mc->n_bodies; i++){ + + double crd[12]; + + memcpy(crd, &mc->bodies[i].proposed_pos, 3 *sizeof(double)); + memcpy(crd + 3, &mc->bodies[i].rotmat, 9 * sizeof(double)); //i'm not really sure if we need this..but we'll figure that out in the debugging process. + + //this sets the coordinates in efp + check_fail(efp_set_frag_coordinates(mc->state->efp, i, EFP_COORD_TYPE_ROTMAT, crd)); + + } + + compute_energy(state, false); //compute_energy needs to be modified for the next part to work -> the comparison needs to be done in energy.c; + + if accept_move == true { + + memcpy(&mc->bodies[i].pos, &mc->bodies[i].proposed_pos, 3 *sizeof(double)); + } + +} + +static void mc_shutdown(struct mc *mc) +{ + free(mc->bodies); + free(mc->xr_gradient); + free(mc->data); + free(mc); +} + + +void sim_mc(struct state *state){ + + msg ("MONTE CARLO DYNAMICS JOB\n\n\n"); + + struct mc *mc = mc_create(state); + initialize_positions(mc); + + msg(" INITIAL CONFIGURATION\n\n"); + print_status(mc); + + for (mc->step = 1; + mc->step <= cfg_get_int(state->cfg, "max_steps"); + mc->step++) { + + mc->update_step(mc); + + if (mc->step % cfg_get_int(state->cfg, "print_step") == 0){ + msg(" STATE AFTER %d STEPS \n\n", mc->step); + print_status(mc); + } + } + + mc_shutdown(mc); + + msg("MONTE CARLO JOB COMPLETED SUCCESSFULLY\n"); + +} + +/* +__________ + +for energy.c there are only a few lines we need to add and call too, i'll work on this later; look for //begin where we need to modify + +#include "common.h" +*/ + +// current coordinates from efp struct are used +/* +void compute_energy(struct state *state, bool do_grad) +{ +struct efp_atom *atoms; +struct efp_energy efp_energy; +double xyz[3], xyzabc[6], *grad; +size_t ifrag, nfrag, iatom, natom; +int itotal; + +// EFP part +check_fail(efp_compute(state->efp, do_grad)); +check_fail(efp_get_energy(state->efp, &efp_energy)); +check_fail(efp_get_frag_count(state->efp, &nfrag)); + +if (do_grad) { +check_fail(efp_get_gradient(state->efp, state->grad)); +check_fail(efp_get_point_charge_gradient(state->efp, + state->grad + 6 * nfrag)); +} + +//begin where we need to modify +if (efp_energy.total - state->energy < 0){ +return state->sys->accept_move = true; +}else{ + +do the random thing for probability for sigma: + +if true: +state->sys->accept_move = true; +else: +state->sys->accept_move = false; +break; +} +// end where we need to modify + +state->energy = efp_energy.total; + +// constraints +for (ifrag = 0; ifrag < nfrag; ifrag++) { +const struct frag *frag = state->sys->frags + ifrag; + +check_fail(efp_get_frag_xyzabc(state->efp, ifrag, xyzabc)); + +if (frag->constraint_enable) { +double dr2, drx, dry, drz; + +drx = xyzabc[0] - frag->constraint_xyz.x; +dry = xyzabc[1] - frag->constraint_xyz.y; +drz = xyzabc[2] - frag->constraint_xyz.z; + +dr2 = drx * drx + dry * dry + drz * drz; +state->energy += 0.5 * frag->constraint_k * dr2; + +if (do_grad) { +grad = state->grad + 6 * ifrag; +grad[0] += frag->constraint_k * drx; +grad[1] += frag->constraint_k * dry; +grad[2] += frag->constraint_k * drz; +} +} +} + +// MM force field part +if (state->ff == NULL) +return; + +for (ifrag = 0, itotal = 0; ifrag < nfrag; ifrag++) { +check_fail(efp_get_frag_atom_count(state->efp, ifrag, &natom)); +atoms = xmalloc(natom * sizeof(struct efp_atom)); +check_fail(efp_get_frag_atoms(state->efp, ifrag, natom, atoms)); + +for (iatom = 0; iatom < natom; iatom++, itotal++) +ff_set_atom_xyz(state->ff, itotal, &atoms[iatom].x); + +free(atoms); +} + +ff_compute(state->ff, do_grad); + +if (do_grad) { +for (ifrag = 0, itotal = 0, grad = state->grad; ifrag < nfrag; ifrag++, grad += 6) { +check_fail(efp_get_frag_xyzabc(state->efp, ifrag, xyzabc)); +check_fail(efp_get_frag_atom_count(state->efp, ifrag, &natom)); +atoms = xmalloc(natom * sizeof(struct efp_atom)); +check_fail(efp_get_frag_atoms(state->efp, ifrag, natom, atoms)); + +for (iatom = 0; iatom < natom; iatom++, itotal++) { +ff_get_atom_gradient(state->ff, itotal, xyz); + +grad[0] += xyz[0]; +grad[1] += xyz[1]; +grad[2] += xyz[2]; + +grad[3] += (atoms[iatom].y - xyzabc[1]) * xyz[2] - + (atoms[iatom].z - xyzabc[2]) * xyz[1]; +grad[4] += (atoms[iatom].z - xyzabc[2]) * xyz[0] - + (atoms[iatom].x - xyzabc[0]) * xyz[2]; +grad[5] += (atoms[iatom].x - xyzabc[0]) * xyz[1] - + (atoms[iatom].y - xyzabc[1]) * xyz[0]; +} + +free(atoms); +} +} + +state->energy += ff_get_energy(state->ff); +} + +________ + +in efpmc/src/common.h + +struct sys { +size_t n_frags; +struct frag *frags; +size_t n_charges; +struct charge *charges; bool/or int +accept_move; +}; +struct state { +struct efp *efp; +struct ff *ff; +struct cfg *cfg; +struct sys *sys; +double energy; +double *grad; +}; +*/ \ No newline at end of file diff --git a/src/balance.c b/src/balance.c index fe17d48d..3478827d 100644 --- a/src/balance.c +++ b/src/balance.c @@ -178,3 +178,4 @@ efp_balance_work(struct efp *efp, work_fn fn, void *data) fn(efp, 0, efp->n_frag, data); #endif } + diff --git a/src/balance.h b/src/balance.h index d0be323c..ffdbaea1 100644 --- a/src/balance.h +++ b/src/balance.h @@ -35,5 +35,4 @@ typedef void (*work_fn)(struct efp *, size_t, size_t, void *); void efp_allreduce(double *, size_t); void efp_balance_work(struct efp *, work_fn, void *); - #endif /* LIBEFP_BALANCE_H */ diff --git a/src/efp.c b/src/efp.c index e90f43b4..7915f272 100644 --- a/src/efp.c +++ b/src/efp.c @@ -262,6 +262,42 @@ copy_frag(struct frag *dest, const struct frag *src) return EFP_RESULT_SUCCESS; } +static enum efp_result +copy_lig(struct frag *dest, const struct frag *src){ + size_t size; + memcpy(dest, src, sizeof(*dest)); + + if (src->polarizable_pts){ + size = src->n_polarizable_pts * sizeof(struct polarizable_pt); + dest->l_polarizable_pts = (struct l_polarizable_pt *)malloc(size); + memcpy(dest->l_polarizable_pts, src->polarizable_pts, size); + dest->n_l_polarizable_pts = src->n_polarizable_pts; + }; + return EFP_RESULT_SUCCESS; +} + +EFP_EXPORT enum efp_result +copy_lig_polarizable_pts(struct efp *efp, size_t ligand){ + for (size_t i = 0; i < efp->n_frag; i ++){ + + struct frag *frag = efp->frags + i; + struct frag *lig = efp->frags + ligand; + + size_t size = lig->n_polarizable_pts * sizeof(lig->polarizable_pts); + + for (size_t j = 0; j < lig->n_polarizable_pts; j++){ + frag->l_polarizable_pts = (struct l_polarizable_pt *)realloc(frag->l_polarizable_pts, lig->n_polarizable_pts* sizeof(struct l_polarizable_pt)); + struct l_polarizable_pt *l_pt = frag->l_polarizable_pts + lig->n_polarizable_pts - 1; + + memcpy(frag->l_polarizable_pts, lig->polarizable_pts, size); + }; + + frag->n_l_polarizable_pts = lig->n_polarizable_pts; + + }; + return EFP_RESULT_SUCCESS; +} + static enum efp_result check_opts(const struct efp_opts *opts) { @@ -374,6 +410,7 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, void *data) { double e_elec = 0.0, e_disp = 0.0, e_xr = 0.0, e_cp = 0.0; + double temp; (void)data; @@ -387,7 +424,6 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, for (size_t j = i + 1; j < i + 1 + cnt; j++) { size_t fr_j = j % efp->n_frag; - if (!efp_skip_frag_pair(efp, i, fr_j)) { double *s; six_t *ds; @@ -404,14 +440,52 @@ compute_two_body_range(struct efp *efp, size_t frag_from, size_t frag_to, s, ds, &exr, &ecp); e_xr += exr; e_cp += ecp; + + if(efp->opts.enable_pairwise){ + if((i == efp->opts.ligand) && (fr_j != efp->opts.ligand)){ + six_set(efp->energy_components, (6 * fr_j + 2), exr); + six_set(efp->energy_components, (6 * fr_j + 5), ecp); + } + if((i != efp->opts.ligand) && (fr_j == efp->opts.ligand)){ + six_set(efp->energy_components, (6 * i + 2), exr); + six_set(efp->energy_components, (6 * i + 5), ecp); + } + } + } if (do_elec(&efp->opts)) { - e_elec += efp_frag_frag_elec(efp, + temp = efp_frag_frag_elec(efp, i, fr_j); + e_elec += temp; + +// if (efp->opts.enable_pairwise && (i != efp->opts.ligand) && (fr_j == efp->opts.ligand)){ +// six_set(efp->energy_components, (6 * i + 1), temp); +// } + + if(efp->opts.enable_pairwise){ + if((i == efp->opts.ligand) && (fr_j != efp->opts.ligand)){ + six_set(efp->energy_components, (6 * fr_j + 1), temp); + } + if((i != efp->opts.ligand) && (fr_j == efp->opts.ligand)){ + six_set(efp->energy_components, (6 * i + 1), temp); + } + } } + if (do_disp(&efp->opts)) { - e_disp += efp_frag_frag_disp(efp, + temp = efp_frag_frag_disp(efp, i, fr_j, s, ds); + e_disp += temp; + + if(efp->opts.enable_pairwise){ + if((i == efp->opts.ligand) && (fr_j != efp->opts.ligand)){ + six_set(efp->energy_components, (6 * fr_j + 4), temp); + } + if((i != efp->opts.ligand) && (fr_j == efp->opts.ligand)){ + six_set(efp->energy_components, (6 * i + 4), temp); + } + + }; } free(s); free(ds); @@ -889,8 +963,25 @@ efp_prepare(struct efp *efp) efp->n_polarizable_pts += efp->frags[i].n_polarizable_pts; } + if(efp->opts.enable_pairwise){ + struct frag *lig = efp->frags + efp->opts.ligand; + size_t n_ligand_polarizable_pts =0; + for(size_t i = 0; i < efp->n_frag; i++){ + size_t lig_offset = lig->n_polarizable_pts; + efp->frags[i].l_polarizable_offset = n_ligand_polarizable_pts; + efp->n_lig_polarizable_pts += lig_offset; + n_ligand_polarizable_pts += lig_offset; + }; + + copy_lig_polarizable_pts(efp, efp->opts.ligand); + } + efp->indip = (vec_t *)calloc(efp->n_polarizable_pts, sizeof(vec_t)); efp->indipconj = (vec_t *)calloc(efp->n_polarizable_pts, sizeof(vec_t)); + efp->p_indip = (vec_t *)calloc(efp->n_polarizable_pts, sizeof(vec_t)); + efp->p_indipconj = (vec_t *)calloc(efp->n_polarizable_pts, sizeof(vec_t)); + efp->energy_components = (six_t *)calloc(efp->n_frag, sizeof(six_t)); + efp->grad = (six_t *)calloc(efp->n_frag, sizeof(six_t)); efp->skiplist = (char *)calloc(efp->n_frag * efp->n_frag, 1); @@ -975,6 +1066,7 @@ efp_compute(struct efp *efp, int do_gradient) memset(&efp->stress, 0, sizeof(efp->stress)); memset(efp->grad, 0, efp->n_frag * sizeof(six_t)); memset(efp->ptc_grad, 0, efp->n_ptc * sizeof(vec_t)); + memset(efp->energy_components, 0, efp->n_frag * sizeof(six_t)); efp_balance_work(efp, compute_two_body_range, NULL); @@ -1157,6 +1249,26 @@ efp_get_induced_dipole_values(struct efp *efp, double *dip) return EFP_RESULT_SUCCESS; } +EFP_EXPORT enum efp_result +efp_get_p_induced_dipole_values(struct efp *efp, double *dip) +{ + assert(efp); + assert(dip); + + memcpy(dip, efp->p_indip, efp->n_polarizable_pts * sizeof(vec_t)); + return EFP_RESULT_SUCCESS; +} + +EFP_EXPORT enum efp_result +efp_get_p_induced_dipole_conj_values(struct efp *efp, double *dip) +{ + assert(efp); + assert(dip); + + memcpy(dip, efp->p_indipconj, efp->n_polarizable_pts * sizeof(vec_t)); + return EFP_RESULT_SUCCESS; +} + EFP_EXPORT enum efp_result efp_get_induced_dipole_conj_values(struct efp *efp, double *dip) { @@ -1534,3 +1646,13 @@ efp_result_to_string(enum efp_result res) } assert(0); } + +EFP_EXPORT enum efp_result +efp_get_energy_components(struct efp *efp, double *energy_components){ + + assert(efp); + assert(energy_components); + + memcpy(energy_components, efp->energy_components, efp->n_frag * sizeof(six_t)); + return EFP_RESULT_SUCCESS; +} diff --git a/src/efp.h b/src/efp.h index 60e5d5b8..c51871aa 100644 --- a/src/efp.h +++ b/src/efp.h @@ -150,6 +150,10 @@ struct efp_opts { int enable_cutoff; /** Cutoff distance for fragment-fragment interactions. */ double swf_cutoff; + /** Enable ligand-fragment energy decomposition from total system */ + int enable_pairwise; + /** Index of ligand of interest for enable_pairwise; default = 0; */ + int ligand; }; /** EFP energy terms. */ @@ -814,6 +818,34 @@ enum efp_result efp_get_induced_dipole_values(struct efp *efp, double *dip); enum efp_result efp_get_induced_dipole_conj_values(struct efp *efp, double *dip); + +/** + * Get values of pair_wise (between ligand-fragment) polarization induced dipoles. + * + * \param[in] efp The efp structure. + * + * \param[out] dip Array where induced dipoles will be stored. The size of the + * array must be at least [3 * \p n_dip] elements. + * + * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. + */ + +enum efp_result efp_get_p_induced_dipole_values(struct efp *efp, double *dip); + +/** + * Get values of pairwise (between ligand-fragment) polarization conjugated induced + * dipoles. + * + * \param[in] efp The efp structure. + * + * \param[out] dip Array where induced dipoles will be stored. The size of the + * array must be at least [3 * \p n_dip] elements. + * + * \return ::EFP_RESULT_SUCCESS on success or error code otherwise. + */ + +enum efp_result efp_get_p_induced_dipole_conj_values(struct efp *efp, double *dip); + /** * Get the number of LMOs in a fragment. * @@ -1044,6 +1076,21 @@ void efp_shutdown(struct efp *efp); */ const char *efp_result_to_string(enum efp_result res); +/** + * Get the interaction energy array of each ligand-fragment interaction for + * each fragment. + * + * \param[in] efp The efp structure. + * + * \param[out] energy component; efp energy decomposition for each fragment, + * \a total \a elec \a polar \a disp * \a disp \a charge-transfer is added to + * this array. This size of this array is at least [5 * \a n] elements, where + * \n is the total number of fragments. + * + */ +enum efp_result efp_get_energy_components(struct efp *efp, + double *energy_component); + #ifdef __cplusplus } /* extern "C" */ #endif diff --git a/src/mathutil.h b/src/mathutil.h index 2b54249d..57960b08 100644 --- a/src/mathutil.h +++ b/src/mathutil.h @@ -79,6 +79,32 @@ vec_set(vec_t *vec, size_t idx, double val) ((double *)vec)[idx] = val; } +static inline void +six_set(six_t *six_t, size_t idx, double val) +{ + ((double *)six_t)[idx] = val; +} + +static inline void +six_add_total(six_t *six_t, size_t idx) +{ + double total = 0; + + size_t elec_idx = idx + 1; + size_t exch_idx = idx + 2; + size_t pol_idx = idx + 3; + size_t disp_idx = idx + 4; + size_t ct_idx = idx + 5; + + total = (((double *)six_t)[elec_idx] + + ((double *)six_t)[exch_idx] + + ((double *)six_t)[pol_idx] + + ((double *)six_t)[disp_idx] + + ((double *)six_t)[ct_idx]); + + ((double *)six_t)[idx] = total; +} + static inline void vec_negate(vec_t *vec) { diff --git a/src/pol.c b/src/pol.c index 76676599..7da4a437 100644 --- a/src/pol.c +++ b/src/pol.c @@ -42,6 +42,12 @@ struct id_work_data { vec_t *id_conj_new; }; +struct p_id_work_data { + double pconv; + vec_t *p_id_new; + vec_t *p_id_conj_new; +}; + double efp_get_pol_damp_tt(double r, double pa, double pb) { @@ -193,6 +199,68 @@ get_elec_field(const struct efp *efp, size_t frag_idx, size_t pt_idx) return elec_field; } +static vec_t +get_p_elec_field(const struct efp *efp, size_t frag_idx, size_t pt_idx, size_t ligand) +{ + const struct frag *fr_j = efp->frags + frag_idx; + const struct polarizable_pt *pt = fr_j->polarizable_pts + pt_idx; + vec_t p_elec_field = vec_zero; + + /* similar to get_elec_field but only gets elec field w/ respect to the ligand */ + const struct frag *fr_i = efp->frags + ligand; + + struct swf swf = efp_make_swf(efp, fr_i, fr_j); + + /* field due to nuclei */ + for (size_t j = 0; j < fr_i->n_atoms; j++) { + const struct efp_atom *at = fr_i->atoms + j; + + vec_t dr = { + pt->x - at->x - swf.cell.x, + pt->y - at->y - swf.cell.y, + pt->z - at->z - swf.cell.z + }; + + double r = vec_len(&dr); + double r3 = r * r * r; + double p1 = 1.0; + + if (efp->opts.pol_damp == EFP_POL_DAMP_TT) { + p1 = efp_get_pol_damp_tt(r, fr_i->pol_damp, + fr_j->pol_damp); + } + p_elec_field.x += swf.swf * at->znuc * dr.x / r3 * p1; + p_elec_field.y += swf.swf * at->znuc * dr.y / r3 * p1; + p_elec_field.z += swf.swf * at->znuc * dr.z / r3 * p1; + } + + /* field due to multipoles */ + for (size_t j = 0; j < fr_i->n_multipole_pts; j++) { + const struct multipole_pt *mult_pt = + fr_i->multipole_pts + j; + vec_t mult_field = get_multipole_field(CVEC(pt->x), + mult_pt, &swf); + vec_t dr = { + pt->x - mult_pt->x - swf.cell.x, + pt->y - mult_pt->y - swf.cell.y, + pt->z - mult_pt->z - swf.cell.z + }; + + double r = vec_len(&dr); + double p1 = 1.0; + + if (efp->opts.pol_damp == EFP_POL_DAMP_TT) { + p1 = efp_get_pol_damp_tt(r, fr_i->pol_damp, + fr_j->pol_damp); + } + p_elec_field.x += mult_field.x * p1; + p_elec_field.y += mult_field.y * p1; + p_elec_field.z += mult_field.z * p1; + } + return p_elec_field; +} + + static enum efp_result add_electron_density_field(struct efp *efp) { @@ -239,7 +307,7 @@ add_electron_density_field(struct efp *efp) static void compute_elec_field_range(struct efp *efp, size_t from, size_t to, void *data) { - vec_t *elec_field = (vec_t *)data; + vec_t *elec_field = (vec_t *)data; #ifdef _OPENMP #pragma omp parallel for schedule(dynamic) @@ -254,34 +322,134 @@ compute_elec_field_range(struct efp *efp, size_t from, size_t to, void *data) } } +static void +compute_p_elec_field_range_1(struct efp *efp, size_t from, size_t to, void *data) +{ + vec_t *p_elec_field = (vec_t *)data; + size_t ligand = efp->opts.ligand; + +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic) +#endif + for (size_t i = from; i < to; i++) { + + const struct frag *frag = efp->frags + i; + if (i != efp->opts.ligand){ + for (size_t j = 0; j < frag->n_polarizable_pts; j++) { + p_elec_field[frag->polarizable_offset + j] = + get_p_elec_field(efp, i, j, ligand); + } + } +// if (i == efp->opts.ligand){ +// for (size_t j = 0; j < frag->n_polarizable_pts; j++){ +// p_elec_field[frag->polarizable_offset + j ] = +// get_p_elec_field(efp, ligand, j, i); +// } +// } + } +} + +static void +compute_p_elec_field_range_2(struct efp *efp, size_t from, size_t to, void *data) +{ + vec_t *l_elec_field = (vec_t *)data; + size_t ligand = efp->opts.ligand; + +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic) +#endif + for (size_t i = from; i < to; i++){ + + if (i != efp->opts.ligand){ + + const struct frag *frag = efp->frags + i; + const struct frag *lig = efp->frags + ligand; + + for (size_t j=0; j < lig->n_polarizable_pts; j++){ + l_elec_field[frag->l_polarizable_offset + j] = + get_p_elec_field(efp, ligand, j, i); + } + } +// if (i == efp->opts.ligand){ +// for (size_t j = 0; j < lig->n_polarizable_pts; j++){ +// l_elec_field[frag->l_polarizable_offset +j]= +// get_p_elec_field(efp, i, j, ligand); +// } +// } + } +} + static enum efp_result compute_elec_field(struct efp *efp) { vec_t *elec_field; + vec_t *p_elec_field; + vec_t *l_elec_field; + size_t lig_n_pol_pts; + + size_t lig = efp->opts.ligand; + struct frag *ligand= efp->frags + lig; + enum efp_result res; elec_field = (vec_t *)calloc(efp->n_polarizable_pts, sizeof(vec_t)); + + if (efp->opts.enable_pairwise){ + + lig_n_pol_pts = efp->n_frag * ligand->n_polarizable_pts; + + p_elec_field = (vec_t *)calloc(efp->n_polarizable_pts, sizeof(vec_t)); + l_elec_field = (vec_t *)calloc(lig_n_pol_pts, sizeof(vec_t)); + } + efp_balance_work(efp, compute_elec_field_range, elec_field); + + if (efp->opts.enable_pairwise){ + efp_balance_work(efp, compute_p_elec_field_range_1, p_elec_field); + efp_balance_work(efp, compute_p_elec_field_range_2, l_elec_field); + } + efp_allreduce((double *)elec_field, 3 * efp->n_polarizable_pts); + if (efp->opts.enable_pairwise){ + efp_allreduce((double *)p_elec_field, 3 * efp->n_polarizable_pts); + efp_allreduce((double *)l_elec_field, 3 * lig_n_pol_pts); + } + #ifdef _OPENMP #pragma omp parallel for schedule(dynamic) #endif for (size_t i = 0; i < efp->n_frag; i++) { struct frag *frag = efp->frags + i; + struct frag *lig = efp->frags + efp->opts.ligand; for (size_t j = 0; j < frag->n_polarizable_pts; j++) { frag->polarizable_pts[j].elec_field = elec_field[frag->polarizable_offset + j]; frag->polarizable_pts[j].elec_field_wf = vec_zero; + }; + + if (efp->opts.enable_pairwise){ + for (size_t j = 0; j < frag->n_polarizable_pts; j++) { + frag->polarizable_pts[j].p_elec_field = p_elec_field[frag->polarizable_offset + j]; + frag->polarizable_pts[j].p_elec_field_wf = vec_zero; + } + for (size_t j = 0; j < frag->n_l_polarizable_pts; j++){ + frag->l_polarizable_pts[j].elec_field = l_elec_field[frag->l_polarizable_offset +j]; + frag->l_polarizable_pts[j].elec_field_wf = vec_zero; + } } } free(elec_field); + if (efp->opts.enable_pairwise){ + free(p_elec_field); + free(l_elec_field); + } + if (efp->opts.terms & EFP_TERM_AI_POL) if ((res = add_electron_density_field(efp))) return res; - return EFP_RESULT_SUCCESS; } @@ -341,6 +509,60 @@ get_induced_dipole_field(struct efp *efp, size_t frag_idx, } } +static void +get_p_induced_dipole_field(struct efp *efp, size_t frag_idx, + struct polarizable_pt *pt, vec_t *field, vec_t *field_conj) +{ + struct frag *fr_i = efp->frags + frag_idx; + + *field = vec_zero; + *field_conj = vec_zero; + + size_t ligand = efp->opts.ligand; + + struct frag *fr_j = efp->frags + ligand; + struct swf swf = efp_make_swf(efp, fr_i, fr_j); + + for (size_t jj = 0; jj < fr_j->n_polarizable_pts; jj++) { + struct polarizable_pt *pt_j = fr_j->polarizable_pts+jj; + + size_t idx = fr_j->polarizable_offset+jj; + vec_t dr = { + pt->x - pt_j->x + swf.cell.x, + pt->y - pt_j->y + swf.cell.y, + pt->z - pt_j->z + swf.cell.z + }; + + double r = vec_len(&dr); + double r3 = r * r * r; + double r5 = r3 * r * r; + + double t1 = vec_dot(&efp->p_indip[idx], &dr); + double t2 = vec_dot(&efp->p_indipconj[idx], &dr); + + double p1 = 1.0; + + if (efp->opts.pol_damp == EFP_POL_DAMP_TT) { + p1 = efp_get_pol_damp_tt(r, fr_i->pol_damp, + fr_j->pol_damp); + } + field->x -= swf.swf * p1 * (efp->p_indip[idx].x / r3 - + 3.0 * t1 * dr.x / r5); + field->y -= swf.swf * p1 * (efp->p_indip[idx].y / r3 - + 3.0 * t1 * dr.y / r5); + field->z -= swf.swf * p1 * (efp->p_indip[idx].z / r3 - + 3.0 * t1 * dr.z / r5); + + field_conj->x -= swf.swf * p1 * + (efp->p_indipconj[idx].x / r3 - 3.0 * t2 * dr.x / r5); + field_conj->y -= swf.swf * p1 * + (efp->p_indipconj[idx].y / r3 - 3.0 * t2 * dr.y / r5); + field_conj->z -= swf.swf * p1 * + (efp->p_indipconj[idx].z / r3 - 3.0 * t2 * dr.z / r5); + } +} + + static void compute_id_range(struct efp *efp, size_t from, size_t to, void *data) { @@ -387,10 +609,55 @@ compute_id_range(struct efp *efp, size_t from, size_t to, void *data) ((struct id_work_data *)data)->conv += conv; } +static void +compute_p_id_range(struct efp *efp, size_t from, size_t to, void *p_data) +{ + double conv = 0.0; + vec_t *p_id_new, *p_id_conj_new; + + p_id_new = ((struct p_id_work_data *)p_data)->p_id_new; + p_id_conj_new = ((struct p_id_work_data *)p_data)->p_id_conj_new; + +#ifdef _OPENMP +#pragma omp parallel for schedule(dynamic) reduction(+:conv) +#endif + for (size_t i = from; i < to; i++) { + struct frag *frag = efp->frags + i; + int ligand = efp->opts.ligand; + + for (size_t j = 0; j < frag->n_polarizable_pts; j++) { + struct polarizable_pt *pt = frag->polarizable_pts + j; + size_t idx = frag->polarizable_offset + j; + vec_t p_field, p_field_conj; + + if (efp->opts.enable_pairwise && (i != ligand)){ + get_p_induced_dipole_field(efp, i, pt, &p_field, + &p_field_conj); + } + + if(efp->opts.enable_pairwise && (i != ligand)){ + p_field.x += pt->p_elec_field.x + pt->p_elec_field_wf.x; + p_field.y += pt->p_elec_field.y + pt->p_elec_field_wf.y; + p_field.z += pt->p_elec_field.z + pt->p_elec_field_wf.z; + + p_field_conj.x += pt->p_elec_field.x + pt->p_elec_field_wf.x; + p_field_conj.y += pt->p_elec_field.y + pt->p_elec_field_wf.y; + p_field_conj.z += pt->p_elec_field.z + pt->p_elec_field_wf.z; + + p_id_new[idx] = mat_vec(&pt->tensor, &p_field); + p_id_conj_new[idx] = mat_trans_vec(&pt->tensor, + &p_field_conj); + } + } + } +} + static double pol_scf_iter(struct efp *efp) { struct id_work_data data; + struct p_id_work_data p_data; + size_t npts = efp->n_polarizable_pts; data.conv = 0.0; @@ -409,6 +676,23 @@ pol_scf_iter(struct efp *efp) free(data.id_new); free(data.id_conj_new); + if (efp->opts.enable_pairwise){ + p_data.p_id_new = (vec_t *)calloc(npts, sizeof(vec_t)); + p_data.p_id_conj_new = (vec_t *)calloc(npts, sizeof(vec_t)); + + efp_balance_work(efp, compute_p_id_range, &p_data); + + efp_allreduce((double *)p_data.p_id_new, 3 * npts); + efp_allreduce((double *)p_data.p_id_conj_new, 3 * npts); + + memcpy(efp->p_indip, p_data.p_id_new, npts * sizeof(vec_t)); + memcpy(efp->p_indipconj, p_data.p_id_conj_new, npts * sizeof(vec_t)); + + free(p_data.p_id_new); + free(p_data.p_id_conj_new); + + } + return data.conv / npts / 2; } @@ -416,12 +700,15 @@ static void compute_energy_range(struct efp *efp, size_t from, size_t to, void *data) { double energy = 0.0; - #ifdef _OPENMP #pragma omp parallel for schedule(dynamic) reduction(+:energy) #endif for (size_t i = from; i < to; i++) { struct frag *frag = efp->frags + i; + struct frag *lig = efp->frags + efp->opts.ligand; + + double p_energy = 0.0; + double l_energy = 0.0; for (size_t j = 0; j < frag->n_polarizable_pts; j++) { struct polarizable_pt *pt = frag->polarizable_pts + j; @@ -431,8 +718,40 @@ compute_energy_range(struct efp *efp, size_t from, size_t to, void *data) &pt->elec_field_wf) - 0.5 * vec_dot(&efp->indip[idx], &pt->elec_field); + if (efp->opts.enable_pairwise){ + if (i == efp->opts.ligand){ + continue; + } + if(i != efp->opts.ligand){ + p_energy += 0.5 * vec_dot(&efp->indipconj[idx], + &pt->p_elec_field_wf) - + 0.5 * vec_dot(&efp->indip[idx], + &pt->p_elec_field); + } + } } + if (efp->opts.enable_pairwise){ + if (i == efp->opts.ligand){ + continue; + } + if(i != efp->opts.ligand){ + for (size_t j = 0; j < frag->n_l_polarizable_pts; j++){ + struct l_polarizable_pt *pt = frag->l_polarizable_pts + j; + size_t idx = lig->polarizable_offset + j ; + l_energy += 0.5 * vec_dot(&efp->indipconj[idx], &pt->elec_field_wf) - + 0.5 * vec_dot(&efp->indip[idx], + &pt->elec_field); + } + } + } + double total_p_l_energy = l_energy + p_energy; + six_set(efp->energy_components, (6 * i + 3), total_p_l_energy); + six_add_total(efp->energy_components, (6 * i + 0)); + + p_energy = 0.0; + l_energy = 0.0; } +// six_set(efp->energy_components, (6 * efp->opts.ligand + 3), l_energy); *(double *)data += energy; } @@ -443,6 +762,11 @@ efp_compute_id_iterative(struct efp *efp) memset(efp->indip, 0, efp->n_polarizable_pts * sizeof(vec_t)); memset(efp->indipconj, 0, efp->n_polarizable_pts * sizeof(vec_t)); + if (efp->opts.enable_pairwise){ + memset(efp->p_indip, 0, efp->n_polarizable_pts * sizeof(vec_t)); + memset(efp->p_indipconj, 0, efp->n_polarizable_pts * sizeof(vec_t)); + } + for (size_t iter = 1; iter <= POL_SCF_MAX_ITER; iter++) { if (pol_scf_iter(efp) < POL_SCF_TOL) break; diff --git a/src/private.h b/src/private.h index 4cfe451d..fbd0b290 100644 --- a/src/private.h +++ b/src/private.h @@ -53,6 +53,15 @@ struct polarizable_pt { mat_t tensor; vec_t elec_field; vec_t elec_field_wf; + vec_t p_elec_field; + vec_t p_elec_field_wf; +}; + +struct l_polarizable_pt{ + double x, y, z; + mat_t tensor; + vec_t elec_field; + vec_t elec_field_wf; }; struct dynamic_polarizable_pt { @@ -148,6 +157,12 @@ struct frag { /* offset of polarizable points for this fragment */ size_t polarizable_offset; + + struct l_polarizable_pt *l_polarizable_pts; + + size_t l_polarizable_offset; + + size_t n_l_polarizable_pts; }; struct efp { @@ -202,6 +217,12 @@ struct efp { /* polarization conjugate induced dipoles */ vec_t *indipconj; + /* polarization induced dipoles for pairwise interaction */ + vec_t *p_indip; + + /* polarization conjugation induced dipoles for pairwise ineraction*/ + vec_t *p_indipconj; + /* total number of polarizable points */ size_t n_polarizable_pts; @@ -227,6 +248,12 @@ struct efp { /* skip-list of fragments - boolean array of nfrag^2 elements */ char *skiplist; + + /* efp_pairwise array that will be copied from efp structure */ + + six_t *energy_components; + + size_t n_lig_polarizable_pts; }; #endif /* LIBEFP_PRIVATE_H */ diff --git a/tests/benzene_methane.inp b/tests/benzene_methane.inp new file mode 100644 index 00000000..4aec348f --- /dev/null +++ b/tests/benzene_methane.inp @@ -0,0 +1,21 @@ +run_type mc +coord points +time_step 0.5 +max_steps 10000 +fraglib_path ../fraglib/databases +dispmag_threshold 0.5 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct + +fragment BENZENE_L + 1.3932178 0.0362913 -0.6332803 + 0.7280364 -1.1884015 -0.6333017 + -0.6651797 -1.2247077 -0.6332803 + +fragment METHANE_L + 0.0000000 0.0000000 3.0826195 + 0.5868776 0.8381742 3.4463772 + -1.0193189 0.0891638 3.4463772 + diff --git a/tests/disp_1a_md.in b/tests/disp_1a_md.in new file mode 100644 index 00000000..7211b4a0 --- /dev/null +++ b/tests/disp_1a_md.in @@ -0,0 +1,13 @@ +run_type opt +temperature 300.0 +max_steps 100 +ref_energy -0.0000989033 +terms disp +disp_damp tt +fraglib_path ../fraglib + +fragment h2o_l + 0.0 0.0 0.0 1.0 2.0 3.0 + +fragment nh3_l + 5.0 0.0 0.0 5.0 2.0 8.0 diff --git a/tests/energy.txt b/tests/energy.txt new file mode 100644 index 00000000..470f1881 --- /dev/null +++ b/tests/energy.txt @@ -0,0 +1,1002 @@ + TOTAL ENERGY 0.0004932790 + TOTAL ENERGY 0.0012952909 + TOTAL ENERGY 0.0004781333 + TOTAL ENERGY 0.0009565420 + TOTAL ENERGY 0.0002762859 + TOTAL ENERGY 0.0000701939 + TOTAL ENERGY 0.0000386796 + TOTAL ENERGY 0.0007805749 + TOTAL ENERGY 0.0011056717 + TOTAL ENERGY 0.0011142317 + TOTAL ENERGY 0.0007215364 + TOTAL ENERGY 0.0007019809 + TOTAL ENERGY 0.0000981219 + TOTAL ENERGY -0.0002200379 + TOTAL ENERGY -0.0003362899 + TOTAL ENERGY -0.0002137982 + TOTAL ENERGY -0.0002945276 + TOTAL ENERGY -0.0002104494 + TOTAL ENERGY -0.0002348023 + TOTAL ENERGY -0.0002732664 + TOTAL ENERGY -0.0001498984 + TOTAL ENERGY -0.0001206793 + TOTAL ENERGY -0.0001348400 + TOTAL ENERGY -0.0001322771 + TOTAL ENERGY -0.0001499740 + TOTAL ENERGY -0.0000811878 + TOTAL ENERGY -0.0000919760 + TOTAL ENERGY -0.0000144848 + TOTAL ENERGY -0.0000232549 + TOTAL ENERGY 0.0000270300 + TOTAL ENERGY -0.0000064634 + TOTAL ENERGY 0.0000195491 + TOTAL ENERGY -0.0000287025 + TOTAL ENERGY 0.0000214192 + TOTAL ENERGY 0.0000057327 + TOTAL ENERGY 0.0000717508 + TOTAL ENERGY 0.0000699946 + TOTAL ENERGY 0.0000541407 + TOTAL ENERGY 0.0000628399 + TOTAL ENERGY 0.0000862861 + TOTAL ENERGY 0.0001102005 + TOTAL ENERGY 0.0001161241 + TOTAL ENERGY 0.0000911795 + TOTAL ENERGY 0.0000534494 + TOTAL ENERGY -0.0000295173 + TOTAL ENERGY -0.0000866442 + TOTAL ENERGY -0.0001046396 + TOTAL ENERGY -0.0000912473 + TOTAL ENERGY -0.0000899941 + TOTAL ENERGY -0.0000928506 + TOTAL ENERGY -0.0000789912 + TOTAL ENERGY -0.0000850581 + TOTAL ENERGY -0.0000764648 + TOTAL ENERGY -0.0000716113 + TOTAL ENERGY -0.0000562688 + TOTAL ENERGY -0.0000378356 + TOTAL ENERGY -0.0000241865 + TOTAL ENERGY -0.0000172416 + TOTAL ENERGY -0.0000135404 + TOTAL ENERGY -0.0000093514 + TOTAL ENERGY -0.0000049996 + TOTAL ENERGY -0.0000054359 + TOTAL ENERGY -0.0000167229 + TOTAL ENERGY -0.0000333622 + TOTAL ENERGY -0.0000438862 + TOTAL ENERGY -0.0000151411 + TOTAL ENERGY 0.0000004324 + TOTAL ENERGY 0.0000179957 + TOTAL ENERGY 0.0000350508 + TOTAL ENERGY 0.0000522433 + TOTAL ENERGY 0.0000706526 + TOTAL ENERGY 0.0000857530 + TOTAL ENERGY 0.0000875867 + TOTAL ENERGY 0.0000692139 + TOTAL ENERGY 0.0000222860 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ENERGY -0.0000000104 + TOTAL ENERGY -0.0000000064 + TOTAL ENERGY -0.0000000091 + TOTAL ENERGY -0.0000000105 + TOTAL ENERGY -0.0000000011 + TOTAL ENERGY 0.0000000070 + TOTAL ENERGY 0.0000000115 + TOTAL ENERGY 0.0000000027 + TOTAL ENERGY -0.0000000067 + TOTAL ENERGY -0.0000000113 + TOTAL ENERGY -0.0000000098 + TOTAL ENERGY -0.0000000036 + TOTAL ENERGY 0.0000000036 + TOTAL ENERGY 0.0000000073 + TOTAL ENERGY 0.0000000046 + TOTAL ENERGY 0.0000000070 + TOTAL ENERGY 0.0000000009 + TOTAL ENERGY 0.0000000035 + TOTAL ENERGY -0.0000000086 + TOTAL ENERGY -0.0000000076 + TOTAL ENERGY -0.0000000004 + TOTAL ENERGY 0.0000000090 + TOTAL ENERGY 0.0000000018 + TOTAL ENERGY -0.0000000038 + TOTAL ENERGY -0.0000000093 + TOTAL ENERGY -0.0000000060 + TOTAL ENERGY 0.0000000016 + TOTAL ENERGY 0.0000000064 + TOTAL ENERGY 0.0000000052 + TOTAL ENERGY 0.0000000064 + TOTAL ENERGY 0.0000000030 + TOTAL ENERGY 0.0000000031 + TOTAL ENERGY 0.0000000016 + TOTAL ENERGY 0.0000000051 + TOTAL ENERGY -0.0000000071 + TOTAL ENERGY -0.0000000092 + TOTAL ENERGY -0.0000000045 + TOTAL ENERGY 0.0000000016 + TOTAL ENERGY 0.0000000038 + TOTAL ENERGY -0.0000000035 + TOTAL ENERGY -0.0000000057 + TOTAL ENERGY -0.0000000045 + TOTAL ENERGY -0.0000000064 + TOTAL ENERGY -0.0000000041 + TOTAL ENERGY -0.0000000009 + TOTAL ENERGY 0.0000000076 + TOTAL ENERGY 0.0000000085 + TOTAL ENERGY 0.0000000019 + TOTAL ENERGY -0.0000000081 + TOTAL ENERGY -0.0000000059 + TOTAL ENERGY -0.0000000051 + TOTAL ENERGY -0.0000000051 diff --git a/tests/h2o_md.in b/tests/h2o_md.in new file mode 100644 index 00000000..3e79140c --- /dev/null +++ b/tests/h2o_md.in @@ -0,0 +1,11 @@ +run_type md +temperature 298.15 +ensemble nve +time_step 0.5 +max_steps 50 +fraglib_path ../fraglib + +fragment h2o_l + 0.0 0.0 0.0 0.0 0.0 0.0 +velocity + 0.0 0.0 5.0e-4 0.0 0.0 0.0 diff --git a/tests/md_1.in b/tests/md_1.in index 167c4fbd..50488c41 100644 --- a/tests/md_1.in +++ b/tests/md_1.in @@ -1,4 +1,4 @@ -run_type md +run_type opt ensemble nve time_step 0.5 max_steps 50 diff --git a/tests/myjob b/tests/myjob new file mode 100644 index 00000000..b0544f1a --- /dev/null +++ b/tests/myjob @@ -0,0 +1,12 @@ +#!/bin/sh +# FILENAME: mc_c_testing + +#PBS -V +#PBS -q lslipche +#PBS -l nodes=1:ppn=16 +#PBS -l walltime=10:00:00 +#PBS -N mc_c_testing_1_mL + +cd $PBS_O_WORKDIR + +../efpmd/src/efpmd mc_1.in > /scratch/halstead/y/ybui/mc_1.out diff --git a/tests/myjob_1 b/tests/myjob_1 new file mode 100644 index 00000000..ce53e538 --- /dev/null +++ b/tests/myjob_1 @@ -0,0 +1,13 @@ +#!/bin/sh +# FILENAME: mc_c_testing + +#PBS -V +#PBS -q standby +#PBS -l nodes=1:ppn=16 +#PBS -l naccesspolicy=shared +#PBS -l walltime=04:00:00 +#PBS -N mc_c_testing + +cd $PBS_O_WORKDIR + +../efpmd/src/efpmd mc_1.in > mc_1.out diff --git a/tests/myjob_10_11 b/tests/myjob_10_11 new file mode 100644 index 00000000..cdcceeae --- /dev/null +++ b/tests/myjob_10_11 @@ -0,0 +1,14 @@ +#!/bin/sh +# FILENAME: mc_c_testing + +#PBS -V +#PBS -q lslipche +#PBS -l nodes=1:ppn=16 +#PBS -l naccesspolicy=shared +#PBS -l walltime=04:00:00 +#PBS -N mc_c_testing + +cd $PBS_O_WORKDIR + +../efpmd/src/efpmd mc_10.in > mc_10.out +../efpmd/src/efpmd mc_11.in > mc_11.out diff --git a/tests/psp_0.in b/tests/psp_0.in new file mode 100644 index 00000000..74f8f129 --- /dev/null +++ b/tests/psp_0.in @@ -0,0 +1,12 @@ +run_type psp +coord xyzabc +terms elec pol disp xr +disp_damp overlap +fraglib_path ../fraglib +enable_pairwise true +fragment h2o_l + 0.000 0.000 0.000 0.000 0.000 0.000 +fragment h2o_l + 5.000 0.000 0.000 2.000 0.000 2.000 +fragment nh3_l + 0.000 5.000 0.000 5.000 0.000 -3.000 diff --git a/tests/psp_1.in b/tests/psp_1.in new file mode 100644 index 00000000..69e035f2 --- /dev/null +++ b/tests/psp_1.in @@ -0,0 +1,13 @@ +run_type psp +coord xyzabc +terms elec pol disp xr +disp_damp overlap +fraglib_path ../fraglib +enable_pairwise true +ligand 1 +fragment h2o_l + 0.000 0.000 0.000 0.000 0.000 0.000 +fragment h2o_l + 5.000 0.000 0.000 2.000 0.000 2.000 +fragment nh3_l + 0.000 5.000 0.000 5.000 0.000 -3.000 diff --git a/tests/psp_2.in b/tests/psp_2.in new file mode 100644 index 00000000..54c88d69 --- /dev/null +++ b/tests/psp_2.in @@ -0,0 +1,13 @@ +run_type psp +coord xyzabc +terms elec pol disp xr +disp_damp overlap +fraglib_path ../fraglib +enable_pairwise true +ligand 2 +fragment h2o_l + 0.000 0.000 0.000 0.000 0.000 0.000 +fragment h2o_l + 5.000 0.000 0.000 2.000 0.000 2.000 +fragment nh3_l + 0.000 5.000 0.000 5.000 0.000 -3.000 diff --git a/tests/s22_mc_test/2_pyridoxine_2_aminopyridine.inp b/tests/s22_mc_test/2_pyridoxine_2_aminopyridine.inp new file mode 100644 index 00000000..64c88456 --- /dev/null +++ b/tests/s22_mc_test/2_pyridoxine_2_aminopyridine.inp @@ -0,0 +1,21 @@ +run_type mc +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../fraglib/databases +dispmag_threshold 0.03 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct + +fragment PYRIDONE_L + -1.3976213 -1.8858368 -0.3673061 + -1.4642550 0.3641828 0.0192301 + -4.1857398 0.3696669 0.0360960 + +fragment 2AMINOPYRIDINE_L + 1.4327616 0.3639703 -0.0159508 + 2.1154200 -0.7803450 0.1681099 + 3.5237586 -0.8016096 0.1545027 + diff --git a/tests/s22_mc_test/2_pyridoxine_2_aminopyridine.inp.out.energy b/tests/s22_mc_test/2_pyridoxine_2_aminopyridine.inp.out.energy new file mode 100644 index 00000000..7cbe47e2 --- /dev/null +++ b/tests/s22_mc_test/2_pyridoxine_2_aminopyridine.inp.out.energy @@ -0,0 +1,9145 @@ +-0.0226463433 +0.0058323799 +0.0415484556 +0.0554369877 +-0.0082509499 +-0.0086451129 +0.0112223082 +0.0109496945 +-0.0133249442 +-0.0141290235 +-0.0100083640 +0.0096958687 +0.1156639259 +0.3150088990 +0.0690512957 +0.1413789436 +-0.3027707981 +-6.5189920576 +-96.8244263894 +-48.9435316092 +-12.8634299482 +-44.3876219400 +12.9656843888 +0.4161949801 +0.5820118859 +0.3960927904 +0.1674809979 +0.3143364138 +0.1075396805 +0.0091560995 +-0.0039452906 +0.0237292384 +0.0071914335 +-0.0008768353 +-0.0038368506 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b/tests/s22_mc_test/benzene_ammonia.inp new file mode 100644 index 00000000..d66870c1 --- /dev/null +++ b/tests/s22_mc_test/benzene_ammonia.inp @@ -0,0 +1,22 @@ +run_type mc +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../fraglib/databases +dispmag_threshold 0.03 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct + +fragment BENZENE_L + -0.7392810 0.5158785 -1.2071079 + -1.4261442 0.3965455 0.0000000 + -0.7392810 0.5158785 1.2071079 +fragment AMMONIA_L + 0.1803930 -2.9491231 0.0000000 + 0.7595495 -3.1459477 -0.8060729 + 0.7595495 -3.1459477 0.8060729 + + + diff --git a/tests/s22_mc_test/benzene_ammonia.inp.out.energy b/tests/s22_mc_test/benzene_ammonia.inp.out.energy new file mode 100644 index 00000000..4aad2844 --- /dev/null +++ b/tests/s22_mc_test/benzene_ammonia.inp.out.energy @@ -0,0 +1,9193 @@ +0.0013496425 +0.0096607917 +0.0040919603 +0.0006370213 +0.0004360835 +-0.0028139447 +0.0000607257 +0.0003409115 +-0.0012961217 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+++ b/tests/s22_mc_test/benzene_hcn.inp @@ -0,0 +1,18 @@ +run_type mc +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../fraglib/databases +dispmag_threshold 0.03 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct +fragment BENZENE_L + -0.7097741 -0.9904230 1.2077018 + -1.4065340 -0.9653529 0.0000000 + -0.7097741 -0.9904230 -1.2077018 +fragment HYDROGENCYANIDE_L + -0.0034118 3.5353926 0.0000000 + 0.0751963 2.3707040 0.0000000 + 0.1476295 1.3052847 0.0000000 diff --git a/tests/s22_mc_test/benzene_hcn.inp.out.energy b/tests/s22_mc_test/benzene_hcn.inp.out.energy new file mode 100644 index 00000000..d088994a --- /dev/null +++ b/tests/s22_mc_test/benzene_hcn.inp.out.energy @@ -0,0 +1,9102 @@ +-0.0081071673 +-0.0069332655 +0.0040586093 +0.0309704199 +0.0306871847 +0.0752998229 +-0.0012658889 +0.0078221428 +-0.0013247945 +0.0253711487 +0.1951163089 +0.1644421606 +-0.0014275868 +-0.0016514265 +-0.0021223735 +-0.0033615968 +-0.0027204060 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-1.2190831 0.0000000 + -1.9015103 0.0979110 0.0000000 + + diff --git a/tests/s22_mc_test/benzene_water.inp.out.energy b/tests/s22_mc_test/benzene_water.inp.out.energy new file mode 100644 index 00000000..075c69b9 --- /dev/null +++ b/tests/s22_mc_test/benzene_water.inp.out.energy @@ -0,0 +1,9168 @@ +-0.0050375057 +0.0024238259 +0.0023811607 +-0.0005472298 +0.0008378324 +0.0059029778 +0.0220200271 +0.0563132694 +0.0221201090 +-0.0028658250 +-0.0040575406 +-0.0016090270 +0.0043053383 +0.0202436460 +0.0220458876 +0.2184195040 +0.1863331141 +0.4720826867 +0.1782542272 +0.2413175085 +0.2052776681 +0.1493621458 +0.0306361539 +0.0074697048 +0.1556727796 +0.0411656233 +0.0498358442 +0.0896917296 +0.1929479099 +0.0709807955 +0.0209306900 +0.0018940465 +0.0003990876 +0.0013787095 +0.0092066440 +0.0248672881 +0.0161799927 +0.0351572799 +-0.0018067663 +0.0013836805 +-0.0002727353 +0.0000495472 +0.0000150129 +-0.0003202542 +-0.0002341657 +0.0001428723 +-0.0003722301 +-0.0002986382 +0.0000767010 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b/tests/s22_mc_test/ethene_dimer.inp.out.energy new file mode 100644 index 00000000..e69de29b diff --git a/tests/s22_mc_test/ethene_ethyne.inp b/tests/s22_mc_test/ethene_ethyne.inp new file mode 100644 index 00000000..9a281492 --- /dev/null +++ b/tests/s22_mc_test/ethene_ethyne.inp @@ -0,0 +1,21 @@ +run_type mc +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../fraglib/databases +dispmag_threshold 0.03 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct + +fragment ETHENE_L + 0.000000 -0.667578 -2.124659 + 0.000000 0.667578 -2.124659 + 0.923621 -1.232253 -2.126185 +fragment ETHYNE_L + 0.000000 0.000000 2.900503 + 0.000000 0.000000 1.693240 + 0.000000 0.000000 0.627352 + + diff --git a/tests/s22_mc_test/ethene_ethyne.inp.out.energy b/tests/s22_mc_test/ethene_ethyne.inp.out.energy new file mode 100644 index 00000000..e69de29b diff --git a/tests/s22_mc_test/formamide_dimer.inp b/tests/s22_mc_test/formamide_dimer.inp new file mode 100644 index 00000000..be6307d2 --- /dev/null +++ b/tests/s22_mc_test/formamide_dimer.inp @@ -0,0 +1,19 @@ +run_type mc +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../fraglib/databases +dispmag_threshold 0.03 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct +fragment FORMAMIDE_L + -2.018649 0.052883 0.000000 + -1.452200 1.143634 0.000000 + -1.407770 -1.142484 0.000000 +fragment FORMAMIDE_L + 2.018649 -0.052883 0.000000 + 1.452200 -1.143634 0.000000 + 1.407770 1.142484 0.000000 + diff --git a/tests/s22_mc_test/formamide_dimer.inp.out.energy b/tests/s22_mc_test/formamide_dimer.inp.out.energy new file mode 100644 index 00000000..a2164a33 --- /dev/null +++ b/tests/s22_mc_test/formamide_dimer.inp.out.energy @@ -0,0 +1,9219 @@ +-0.0237996122 +-0.0178258045 +-0.0170833724 +-0.0130389846 +-0.0100141085 +0.0004207024 +0.0107644422 +0.0391049687 +0.0185886501 +0.0165424726 +0.0028542862 +0.0012748582 +-0.0026169203 +-0.0045148418 +-0.0011494083 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+-0.0000008422 +-0.0000008928 +-0.0000008084 +-0.0000007886 +-0.0000007277 +-0.0000006992 +-0.0000005886 +-0.0000006736 +-0.0000006098 +-0.0000003051 +-0.0000004393 +-0.0000005326 +-0.0000003681 +-0.0000002411 +0.0000000977 +0.0000003712 +0.0000003712 diff --git a/tests/s22_mc_test/myjob b/tests/s22_mc_test/myjob new file mode 100644 index 00000000..fe31450e --- /dev/null +++ b/tests/s22_mc_test/myjob @@ -0,0 +1,11 @@ +#!/bin/sh +# FILENAME: mc_c_testing + +#PBS -V +#PBS -q debug +#PBS -l nodes=1:ppn=20 +#PBS -l walltime=00:30:00 +#PBS -N s22_test + +cd $PBS_O_WORKDIR +for i in *.inp; do ../../efpmd/src/efpmd $i > $i.out; done diff --git a/tests/s22_mc_test/opt/2_pyridoxine_2_aminopyridine.inp b/tests/s22_mc_test/opt/2_pyridoxine_2_aminopyridine.inp new file mode 100644 index 00000000..8a03dc20 --- /dev/null +++ b/tests/s22_mc_test/opt/2_pyridoxine_2_aminopyridine.inp @@ -0,0 +1,21 @@ +run_type opt +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct + +fragment PYRIDONE_L + -1.3976213 -1.8858368 -0.3673061 + -1.4642550 0.3641828 0.0192301 + -4.1857398 0.3696669 0.0360960 + +fragment 2AMINOPYRIDINE_L + 1.4327616 0.3639703 -0.0159508 + 2.1154200 -0.7803450 0.1681099 + 3.5237586 -0.8016096 0.1545027 + diff --git a/tests/s22_mc_test/opt/adenine_thymine_wc.inp b/tests/s22_mc_test/opt/adenine_thymine_wc.inp new file mode 100644 index 00000000..7a33f325 --- /dev/null +++ b/tests/s22_mc_test/opt/adenine_thymine_wc.inp @@ -0,0 +1,22 @@ +run_type opt +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct + +fragment ADENINE-WC_L + 0.9350155 -0.0279801 -0.3788916 + 1.6739638 -0.0357766 0.7424316 + 3.0747955 -0.0094480 0.5994562 + +fragment THYMINE-WC_L + -3.9211729 -0.0009646 -1.5163659 + -4.6136833 0.0169051 -0.3336520 + -3.9917387 0.0219348 0.8663338 + + diff --git a/tests/s22_mc_test/opt/ammonia_dimer.inp b/tests/s22_mc_test/opt/ammonia_dimer.inp new file mode 100644 index 00000000..acbdc5ce --- /dev/null +++ b/tests/s22_mc_test/opt/ammonia_dimer.inp @@ -0,0 +1,21 @@ +run_type opt +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct + +fragment AMMONIA_L + -1.578718 -0.046611 0.000000 + -2.158621 0.136396 -0.809565 + -2.158621 0.136396 0.809565 +fragment AMMONIA_L + 1.578718 0.046611 0.000000 + 2.158621 -0.136396 -0.809565 + 0.849471 -0.658193 0.000000 + + diff --git a/tests/s22_mc_test/opt/benzene_ammonia.inp b/tests/s22_mc_test/opt/benzene_ammonia.inp new file mode 100644 index 00000000..dac66efd --- /dev/null +++ b/tests/s22_mc_test/opt/benzene_ammonia.inp @@ -0,0 +1,22 @@ +run_type opt +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct + +fragment BENZENE_L + -0.7392810 0.5158785 -1.2071079 + -1.4261442 0.3965455 0.0000000 + -0.7392810 0.5158785 1.2071079 +fragment AMMONIA_L + 0.1803930 -2.9491231 0.0000000 + 0.7595495 -3.1459477 -0.8060729 + 0.7595495 -3.1459477 0.8060729 + + + diff --git a/tests/s22_mc_test/opt/benzene_dimer_parallel_displaced.inp b/tests/s22_mc_test/opt/benzene_dimer_parallel_displaced.inp new file mode 100644 index 00000000..80f20d9e --- /dev/null +++ b/tests/s22_mc_test/opt/benzene_dimer_parallel_displaced.inp @@ -0,0 +1,23 @@ +run_type opt +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct +fragment BENZENE_L + -1.0478252 -1.4216736 0.0000000 + -1.4545034 -0.8554459 1.2062048 + -1.4545034 -0.8554459 -1.2062048 + +fragment BENZENE_L + 1.0478252 1.4216736 0.0000000 + 1.4545034 0.8554459 -1.2062048 + 1.4545034 0.8554459 1.2062048 + + + + diff --git a/tests/s22_mc_test/opt/benzene_dimer_t_shaped.inp b/tests/s22_mc_test/opt/benzene_dimer_t_shaped.inp new file mode 100644 index 00000000..c21378cf --- /dev/null +++ b/tests/s22_mc_test/opt/benzene_dimer_t_shaped.inp @@ -0,0 +1,23 @@ +run_type opt +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct +fragment BENZENE_L + 0.0000000 0.0000000 1.0590353 + 0.0000000 -1.2060084 1.7576742 + 0.0000000 -1.2071767 3.1515905 + +fragment BENZENE_L + -1.3940633 0.0000000 -2.4541524 + -0.6970468 1.2072378 -2.4546277 + 0.6970468 1.2072378 -2.4546277 + + + + diff --git a/tests/s22_mc_test/opt/benzene_hcn.inp b/tests/s22_mc_test/opt/benzene_hcn.inp new file mode 100644 index 00000000..cada6e0e --- /dev/null +++ b/tests/s22_mc_test/opt/benzene_hcn.inp @@ -0,0 +1,18 @@ +run_type opt +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct +fragment BENZENE_L + -0.7097741 -0.9904230 1.2077018 + -1.4065340 -0.9653529 0.0000000 + -0.7097741 -0.9904230 -1.2077018 +fragment HYDROGENCYANIDE_L + -0.0034118 3.5353926 0.0000000 + 0.0751963 2.3707040 0.0000000 + 0.1476295 1.3052847 0.0000000 diff --git a/tests/s22_mc_test/opt/benzene_methane.inp b/tests/s22_mc_test/opt/benzene_methane.inp new file mode 100644 index 00000000..061d0380 --- /dev/null +++ b/tests/s22_mc_test/opt/benzene_methane.inp @@ -0,0 +1,21 @@ +run_type opt +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct + +fragment BENZENE_L + 1.3932178 0.0362913 -0.6332803 + 0.7280364 -1.1884015 -0.6333017 + -0.6651797 -1.2247077 -0.6332803 + +fragment METHANE_L + 0.0000000 0.0000000 3.0826195 + 0.5868776 0.8381742 3.4463772 + -1.0193189 0.0891638 3.4463772 + diff --git a/tests/s22_mc_test/opt/benzene_water.inp b/tests/s22_mc_test/opt/benzene_water.inp new file mode 100644 index 00000000..3d256b0b --- /dev/null +++ b/tests/s22_mc_test/opt/benzene_water.inp @@ -0,0 +1,21 @@ +run_type opt +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct +fragment BENZENE_L + 0.7806117 -0.6098875 -1.2075426 + 0.4784039 0.7510406 -1.2079040 + 0.3276592 1.4318573 0.0000000 + +fragment WATER_L + -2.7885270 -0.2744854 0.0000000 + -2.6229114 -1.2190831 0.0000000 + -1.9015103 0.0979110 0.0000000 + + diff --git a/tests/s22_mc_test/opt/ethene_dimer.inp b/tests/s22_mc_test/opt/ethene_dimer.inp new file mode 100644 index 00000000..ab60c96d --- /dev/null +++ b/tests/s22_mc_test/opt/ethene_dimer.inp @@ -0,0 +1,21 @@ +run_type opt +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct +fragment ETHENE + -0.471925 -0.471925 -1.859111 + 0.471925 0.471925 -1.859111 + -0.872422 -0.872422 -0.936125 + +fragment ETHENE + -0.471925 0.471925 1.859111 + 0.471925 -0.471925 1.859111 + -0.872422 0.872422 0.936125 + + diff --git a/tests/s22_mc_test/opt/ethene_ethyne.inp b/tests/s22_mc_test/opt/ethene_ethyne.inp new file mode 100644 index 00000000..623f4e7b --- /dev/null +++ b/tests/s22_mc_test/opt/ethene_ethyne.inp @@ -0,0 +1,21 @@ +run_type opt +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct + +fragment ETHENE_L + 0.000000 -0.667578 -2.124659 + 0.000000 0.667578 -2.124659 + 0.923621 -1.232253 -2.126185 +fragment ETHYNE_L + 0.000000 0.000000 2.900503 + 0.000000 0.000000 1.693240 + 0.000000 0.000000 0.627352 + + diff --git a/tests/s22_mc_test/opt/formamide_dimer.inp b/tests/s22_mc_test/opt/formamide_dimer.inp new file mode 100644 index 00000000..9d225a45 --- /dev/null +++ b/tests/s22_mc_test/opt/formamide_dimer.inp @@ -0,0 +1,19 @@ +run_type opt +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct +fragment FORMAMIDE_L + -2.018649 0.052883 0.000000 + -1.452200 1.143634 0.000000 + -1.407770 -1.142484 0.000000 +fragment FORMAMIDE_L + 2.018649 -0.052883 0.000000 + 1.452200 -1.143634 0.000000 + 1.407770 1.142484 0.000000 + diff --git a/tests/s22_mc_test/opt/formic_acid_dimer.inp b/tests/s22_mc_test/opt/formic_acid_dimer.inp new file mode 100644 index 00000000..56e8d62c --- /dev/null +++ b/tests/s22_mc_test/opt/formic_acid_dimer.inp @@ -0,0 +1,19 @@ +run_type opt +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct +fragment FORMICACID_L + -1.888896 -0.179692 0.000000 + -1.493280 1.073689 0.000000 + -1.170435 -1.166590 0.000000 +fragment FORMICACID_L + 1.888896 0.179692 0.000000 + 1.493280 -1.073689 0.000000 + 1.170435 1.166590 0.000000 + diff --git a/tests/s22_mc_test/opt/indole_benzene_stack.inp b/tests/s22_mc_test/opt/indole_benzene_stack.inp new file mode 100644 index 00000000..adcb75c2 --- /dev/null +++ b/tests/s22_mc_test/opt/indole_benzene_stack.inp @@ -0,0 +1,20 @@ +run_type opt +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct +fragment BENZENE_L + -0.0210742 1.5318615 -1.3639345 + -1.2746794 0.9741030 -1.6074097 + -1.3783055 -0.2256981 -2.3084154 +fragment INDOLE_L + -2.0220674 0.4258540 1.9013549 + -0.8149418 1.0740453 2.1066982 + -0.7851529 2.0443812 2.5856086 + + diff --git a/tests/s22_mc_test/opt/myjob b/tests/s22_mc_test/opt/myjob new file mode 100644 index 00000000..c38590d3 --- /dev/null +++ b/tests/s22_mc_test/opt/myjob @@ -0,0 +1,11 @@ +#!/bin/sh +# FILENAME: mc_c_testing + +#PBS -V +#PBS -q lslipche +#PBS -l nodes=1:ppn=16 +#PBS -l walltime=10:00:00 +#PBS -N s22_test + +cd $PBS_O_WORKDIR +for i in *.inp; do ../../../efpmd/src/efpmd $i > $i.out; done diff --git a/tests/s22_mc_test/opt/s22_test.e9841651 b/tests/s22_mc_test/opt/s22_test.e9841651 new file mode 100644 index 00000000..f68a8cb3 --- /dev/null +++ b/tests/s22_mc_test/opt/s22_test.e9841651 @@ -0,0 +1,3 @@ +LIBEFP: unable to open file ./ethene.efp +LIBEFP: File not found. +ERROR: unable to initialize an optimizer diff --git a/tests/s22_mc_test/opt/s22_test.o9841651 b/tests/s22_mc_test/opt/s22_test.o9841651 new file mode 100644 index 00000000..e69de29b diff --git a/tests/s22_mc_test/opt/sp.inp b/tests/s22_mc_test/opt/sp.inp new file mode 100644 index 00000000..efeca65c --- /dev/null +++ b/tests/s22_mc_test/opt/sp.inp @@ -0,0 +1,18 @@ +run_type sp +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct +fragment BENZENE_L + 6.806335 3.800482 -7.764116 + 7.150004 3.909703 -9.110264 + 6.605662 4.930150 -9.887782 +fragment BENZENE_L + 6.386759 2.451998 -12.184951 + 6.811849 1.908941 -10.973942 + 7.019554 2.738043 -9.873214 diff --git a/tests/s22_mc_test/opt/water_dimer.inp b/tests/s22_mc_test/opt/water_dimer.inp new file mode 100644 index 00000000..70af1871 --- /dev/null +++ b/tests/s22_mc_test/opt/water_dimer.inp @@ -0,0 +1,21 @@ +run_type opt +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../../fraglib/databases +dispmag_threshold 0.01 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct + +fragment WATER_L + -1.551007 -0.114520 0.000000 + -1.934259 0.762503 0.000000 + -0.599677 0.040712 0.000000 +fragment WATER_L + 1.350625 0.111469 0.000000 + 1.680398 -0.373741 -0.758561 + 1.680398 -0.373741 0.758561 + + diff --git a/tests/s22_mc_test/s22_test.e9826241 b/tests/s22_mc_test/s22_test.e9826241 new file mode 100644 index 00000000..f68a8cb3 --- /dev/null +++ b/tests/s22_mc_test/s22_test.e9826241 @@ -0,0 +1,3 @@ +LIBEFP: unable to open file ./ethene.efp +LIBEFP: File not found. +ERROR: unable to initialize an optimizer diff --git a/tests/s22_mc_test/s22_test.e9841525 b/tests/s22_mc_test/s22_test.e9841525 new file mode 100644 index 00000000..f68a8cb3 --- /dev/null +++ b/tests/s22_mc_test/s22_test.e9841525 @@ -0,0 +1,3 @@ +LIBEFP: unable to open file ./ethene.efp +LIBEFP: File not found. +ERROR: unable to initialize an optimizer diff --git a/tests/s22_mc_test/s22_test.e9841550 b/tests/s22_mc_test/s22_test.e9841550 new file mode 100644 index 00000000..f68a8cb3 --- /dev/null +++ b/tests/s22_mc_test/s22_test.e9841550 @@ -0,0 +1,3 @@ +LIBEFP: unable to open file ./ethene.efp +LIBEFP: File not found. +ERROR: unable to initialize an optimizer diff --git a/tests/s22_mc_test/s22_test.e9841637 b/tests/s22_mc_test/s22_test.e9841637 new file mode 100644 index 00000000..f68a8cb3 --- /dev/null +++ b/tests/s22_mc_test/s22_test.e9841637 @@ -0,0 +1,3 @@ +LIBEFP: unable to open file ./ethene.efp +LIBEFP: File not found. +ERROR: unable to initialize an optimizer diff --git a/tests/s22_mc_test/s22_test.e9841646 b/tests/s22_mc_test/s22_test.e9841646 new file mode 100644 index 00000000..f68a8cb3 --- /dev/null +++ b/tests/s22_mc_test/s22_test.e9841646 @@ -0,0 +1,3 @@ +LIBEFP: unable to open file ./ethene.efp +LIBEFP: File not found. +ERROR: unable to initialize an optimizer diff --git a/tests/s22_mc_test/s22_test.e9842061 b/tests/s22_mc_test/s22_test.e9842061 new file mode 100644 index 00000000..f68a8cb3 --- /dev/null +++ b/tests/s22_mc_test/s22_test.e9842061 @@ -0,0 +1,3 @@ +LIBEFP: unable to open file ./ethene.efp +LIBEFP: File not found. +ERROR: unable to initialize an optimizer diff --git a/tests/s22_mc_test/s22_test.e9842541 b/tests/s22_mc_test/s22_test.e9842541 new file mode 100644 index 00000000..f68a8cb3 --- /dev/null +++ b/tests/s22_mc_test/s22_test.e9842541 @@ -0,0 +1,3 @@ +LIBEFP: unable to open file ./ethene.efp +LIBEFP: File not found. +ERROR: unable to initialize an optimizer diff --git a/tests/s22_mc_test/s22_test.o9826241 b/tests/s22_mc_test/s22_test.o9826241 new file mode 100644 index 00000000..e69de29b diff --git a/tests/s22_mc_test/s22_test.o9841525 b/tests/s22_mc_test/s22_test.o9841525 new file mode 100644 index 00000000..e69de29b diff --git a/tests/s22_mc_test/s22_test.o9841550 b/tests/s22_mc_test/s22_test.o9841550 new file mode 100644 index 00000000..e69de29b diff --git a/tests/s22_mc_test/s22_test.o9841637 b/tests/s22_mc_test/s22_test.o9841637 new file mode 100644 index 00000000..e69de29b diff --git a/tests/s22_mc_test/s22_test.o9841646 b/tests/s22_mc_test/s22_test.o9841646 new file mode 100644 index 00000000..e69de29b diff --git a/tests/s22_mc_test/s22_test.o9842061 b/tests/s22_mc_test/s22_test.o9842061 new file mode 100644 index 00000000..e69de29b diff --git a/tests/s22_mc_test/s22_test.o9842541 b/tests/s22_mc_test/s22_test.o9842541 new file mode 100644 index 00000000..e69de29b diff --git a/tests/s22_mc_test/sp.inp b/tests/s22_mc_test/sp.inp new file mode 100644 index 00000000..a8840b14 --- /dev/null +++ b/tests/s22_mc_test/sp.inp @@ -0,0 +1,18 @@ +run_type sp +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../fraglib/databases +dispmag_threshold 0.03 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct +fragment BENZENE_L + 6.806335 3.800482 -7.764116 + 7.150004 3.909703 -9.110264 + 6.605662 4.930150 -9.887782 +fragment BENZENE_L + 6.386759 2.451998 -12.184951 + 6.811849 1.908941 -10.973942 + 7.019554 2.738043 -9.873214 diff --git a/tests/s22_mc_test/sp.inp.out.energy b/tests/s22_mc_test/sp.inp.out.energy new file mode 100644 index 00000000..79231073 --- /dev/null +++ b/tests/s22_mc_test/sp.inp.out.energy @@ -0,0 +1 @@ +-1041.3943207389 diff --git a/tests/s22_mc_test/water_dimer.inp b/tests/s22_mc_test/water_dimer.inp new file mode 100644 index 00000000..aa83802e --- /dev/null +++ b/tests/s22_mc_test/water_dimer.inp @@ -0,0 +1,21 @@ +run_type mc +coord points +time_step 0.05 +max_steps 10000 +fraglib_path ../../fraglib/databases +dispmag_threshold 0.03 +dispmag_modifier 0.95 +dispmag_modify_steps 500 +temperature 10000 +pol_driver direct + +fragment WATER_L + -1.551007 -0.114520 0.000000 + -1.934259 0.762503 0.000000 + -0.599677 0.040712 0.000000 +fragment WATER_L + 1.350625 0.111469 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