data_structures.h

#ifndef __VIENNA_RNA_PACKAGE_DATA_STRUCTURES_H__
#define __VIENNA_RNA_PACKAGE_DATA_STRUCTURES_H__

#include "energy_const.h"
/**
 *  \file data_structures.h
 *  \brief All datastructures and typedefs shared among the Vienna RNA Package can be found here
 */

/* o use floats instead of doubles in pf_fold() comment next line */
#define LARGE_PF
#ifdef  LARGE_PF
#define FLT_OR_DBL double
#else
#define FLT_OR_DBL float
#endif

#ifndef NBASES
#define NBASES 8
#endif

#ifndef MAXALPHA
/**
 *  \brief Maximal length of alphabet
 */
#define MAXALPHA              20
#endif

/**
 *  \brief Maximum density of states discretization for subopt
 */
#define MAXDOS                1000

#define   VRNA_GQUAD_MAX_STACK_SIZE     7
#define   VRNA_GQUAD_MIN_STACK_SIZE     2
#define   VRNA_GQUAD_MAX_LINKER_LENGTH  15
#define   VRNA_GQUAD_MIN_LINKER_LENGTH  1
#define   VRNA_GQUAD_MIN_BOX_SIZE       ((4*VRNA_GQUAD_MIN_STACK_SIZE)+(3*VRNA_GQUAD_MIN_LINKER_LENGTH))
#define   VRNA_GQUAD_MAX_BOX_SIZE       ((4*VRNA_GQUAD_MAX_STACK_SIZE)+(3*VRNA_GQUAD_MAX_LINKER_LENGTH))


/*
* ############################################################
* Here are the type definitions of various datastructures
* shared among the Vienna RNA Package
* ############################################################
*/

/**
 *  \brief this datastructure is used as input parameter in functions of PS_dot.h and others
 */
typedef struct plist {
  int i;
  int j;
  float p;
  int type;
} plist;

/**
 *  \brief this datastructure is used as input parameter in functions of PS_dot.c
 */
typedef struct cpair {
  int i,j,mfe;
  float p, hue, sat;
} cpair;

/**
 *  \brief this is a workarround for the SWIG Perl Wrapper RNA plot function
 *  that returns an array of type COORDINATE
 */
typedef struct {
  float X; /*  coords */
  float Y; /*  coords */
} COORDINATE;

/**
 *  \brief  Stack of partial structures for backtracking
 */
typedef struct sect {
  int  i;
  int  j;
  int ml;
} sect;

/**
 *  \brief  Base pair
 */
typedef struct bondT {
   unsigned int i;
   unsigned int j;
} bondT;

/**
 *  \brief  Base pair with associated energy
 */
typedef struct bondTEn {
   int i;
   int j;
   int energy;
} bondTEn;

/**
 *  \brief The data structure that contains the complete model details used throughout the calculations
 *
 */
typedef struct{
  int     dangles;      /**<  \brief  Specifies the dangle model used in any energy evaluation (0,1,2 or 3)
                              \note   Some function do not implement all dangle model but only a subset of
                                      (0,1,2,3). Read the documentaion of the particular recurrences or
                                      energy evaluation function for information about the provided dangle
                                      model.
                        */
  int     special_hp;   /**<  \brief  Include special hairpin contributions for tri, tetra and hexaloops */
  int     noLP;         /**<  \brief  Only consider canonical structures, i.e. no 'lonely' base pairs */
  int     noGU;         /**<  \brief  Do not allow GU pairs */
  int     noGUclosure;  /**<  \brief  Do not allow loops to be closed by GU pair */
  int     logML;        /**<  \brief  Use logarithmic scaling for multi loops */
  int     circ;         /**<  \brief  Assume molecule to be circular */
  int     gquad;        /**<  \brief  Include G-quadruplexes in structure prediction */
  int     canonicalBPonly;  /**<  \brief  remove non-canonical bp's from constraint structures  */
} model_detailsT;

/**
 *  \brief The datastructure that contains temperature scaled energy parameters.
 */
typedef struct{
  int id;
  int stack[NBPAIRS+1][NBPAIRS+1];
  int hairpin[31];
  int bulge[MAXLOOP+1];
  int internal_loop[MAXLOOP+1];
  int mismatchExt[NBPAIRS+1][5][5];
  int mismatchI[NBPAIRS+1][5][5];
  int mismatch1nI[NBPAIRS+1][5][5];
  int mismatch23I[NBPAIRS+1][5][5];
  int mismatchH[NBPAIRS+1][5][5];
  int mismatchM[NBPAIRS+1][5][5];
  int dangle5[NBPAIRS+1][5];
  int dangle3[NBPAIRS+1][5];
  int int11[NBPAIRS+1][NBPAIRS+1][5][5];
  int int21[NBPAIRS+1][NBPAIRS+1][5][5][5];
  int int22[NBPAIRS+1][NBPAIRS+1][5][5][5][5];
  int ninio[5];
  double  lxc;
  int     MLbase;
  int     MLintern[NBPAIRS+1];
  int     MLclosing;
  int     TerminalAU;
  int     DuplexInit;
  int     Tetraloop_E[200];
  char    Tetraloops[1401];
  int     Triloop_E[40];
  char    Triloops[241];
  int     Hexaloop_E[40];
  char    Hexaloops[1801];
  int     TripleC;
  int     MultipleCA;
  int     MultipleCB;
  int     gquad [VRNA_GQUAD_MAX_STACK_SIZE + 1]
                [3*VRNA_GQUAD_MAX_LINKER_LENGTH + 1];

  double  temperature;            /**<  \brief  Temperature used for loop contribution scaling */

  model_detailsT model_details;   /**<  \brief  Model details to be used in the recursions */

}  paramT;

/**
 *  \brief  The datastructure that contains temperature scaled Boltzmann weights of the energy parameters.
 */
typedef struct{
  int     id;
  double  expstack[NBPAIRS+1][NBPAIRS+1];
  double  exphairpin[31];
  double  expbulge[MAXLOOP+1];
  double  expinternal[MAXLOOP+1];
  double  expmismatchExt[NBPAIRS+1][5][5];
  double  expmismatchI[NBPAIRS+1][5][5];
  double  expmismatch23I[NBPAIRS+1][5][5];
  double  expmismatch1nI[NBPAIRS+1][5][5];
  double  expmismatchH[NBPAIRS+1][5][5];
  double  expmismatchM[NBPAIRS+1][5][5];
  double  expdangle5[NBPAIRS+1][5];
  double  expdangle3[NBPAIRS+1][5];
  double  expint11[NBPAIRS+1][NBPAIRS+1][5][5];
  double  expint21[NBPAIRS+1][NBPAIRS+1][5][5][5];
  double  expint22[NBPAIRS+1][NBPAIRS+1][5][5][5][5];
  double  expninio[5][MAXLOOP+1];
  double  lxc;
  double  expMLbase;
  double  expMLintern[NBPAIRS+1];
  double  expMLclosing;
  double  expTermAU;
  double  expDuplexInit;
  double  exptetra[40];
  double  exptri[40];
  double  exphex[40];
  char    Tetraloops[1401];
  double  expTriloop[40];
  char    Triloops[241];
  char    Hexaloops[1801];
  double  expTripleC;
  double  expMultipleCA;
  double  expMultipleCB;
  double  expgquad[VRNA_GQUAD_MAX_STACK_SIZE + 1]
                  [3*VRNA_GQUAD_MAX_LINKER_LENGTH + 1];

  double  kT;
  double  pf_scale;     /**<  \brief    Scaling factor to avoid over-/underflows */

  double  temperature;  /**<  \brief    Temperature used for loop contribution scaling */
  double  alpha;        /**<  \brief    Scaling factor for the thermodynamic temperature
                              \details  This allows for temperature scaling in Boltzmann
                                        factors independently from the energy contributions.
                                        The resulting Boltzmann factors are then computed by
                                        \f$ e^{-E/(\alpha \cdot K \cdot T)} \f$
                        */

  model_detailsT model_details; /**<  \brief  Model details to be used in the recursions */

}  pf_paramT;



/*
* ############################################################
* SUBOPT data structures
* ############################################################
*/


/**
 *  \brief  Base pair data structure used in subopt.c
 */
typedef struct {
  int i;
  int j;
} PAIR;

/**
 *  \brief  Sequence interval stack element used in subopt.c
 */
typedef struct {
    int i;
    int j;
    int array_flag;
} INTERVAL;

/**
 *  \brief  Solution element from subopt.c
 */
typedef struct {
  float energy;       /**< \brief Free Energy of structure in kcal/mol */
  char *structure;    /**< \brief Structure in dot-bracket notation */
} SOLUTION;

/*
* ############################################################
* COFOLD data structures
* ############################################################
*/

/**
 *  \brief  
 */
typedef struct cofoldF {
  /* ree energies for: */
  double F0AB;  /**< \brief Null model without DuplexInit */
  double FAB;   /**< \brief all states with DuplexInit correction */
  double FcAB;  /**< \brief true hybrid states only */
  double FA;    /**< \brief monomer A */
  double FB;    /**< \brief monomer B */
} cofoldF;

/**
 *  \brief  
 */
typedef struct ConcEnt {
  double A0;    /**< \brief start concentration A */
  double B0;    /**< \brief start concentration B */
  double ABc;   /**< \brief End concentration AB */
  double AAc;
  double BBc;
  double Ac;
  double Bc;
} ConcEnt;

/**
 *  \brief  
 */
typedef struct pairpro{
  struct plist *AB;
  struct plist *AA;
  struct plist *A;
  struct plist *B;
  struct plist *BB;
}pairpro;

/**
 *  \brief A base pair info structure
 *
 *  For each base pair (i,j) with i,j in [0, n-1] the structure lists:
 *  - its probability 'p'
 *  - an entropy-like measure for its well-definedness 'ent'
 *  - the frequency of each type of pair in 'bp[]'
 *    + 'bp[0]' contains the number of non-compatible sequences
 *    + 'bp[1]' the number of CG pairs, etc.
 */
typedef struct {
   unsigned i;    /**<  \brief  nucleotide position i */ 
   unsigned j;    /**<  \brief  nucleotide position j */
   float p;       /**< \brief  Probability */
   float ent;     /**< \brief  Pseudo entropy for \f$ p(i,j) = S_i + S_j - p_ij*ln(p_ij) \f$ */
   short bp[8];   /**< \brief  Frequencies of pair_types */
   char comp;     /**< \brief  1 iff pair is in mfe structure */
} pair_info;


/*
* ############################################################
* FINDPATH data structures
* ############################################################
*/

/**
 *  \brief  
 */
typedef struct move {
  int i;  /* ,j>0 insert; i,j<0 delete */
  int j;
  int when;  /*  if still available, else resulting distance from start */
  int E;
} move_t;

/**
 *  \brief  
 */
typedef struct intermediate {
  short *pt;      /**<  \brief  pair table */
  int Sen;        /**<  \brief  saddle energy so far */
  int curr_en;    /**<  \brief  current energy */
  move_t *moves;  /**<  \brief  remaining moves to target */
} intermediate_t;

/**
 *  \brief  
 */
typedef struct path {
  double en;
  char *s;
} path_t;

/*
* ############################################################
* RNAup data structures
* ############################################################
*/

/**
 *  \brief contributions to p_u
 */
typedef struct pu_contrib {
  double **H; /**<  \brief  hairpin loops */
  double **I; /**<  \brief  interior loops */
  double **M; /**<  \brief  multi loops */
  double **E; /**<  \brief  exterior loop */
  int length; /**<  \brief  length of the input sequence */
  int w;      /**<  \brief  longest unpaired region */
} pu_contrib;

/**
 *  \brief  
 */
typedef struct interact {
  double *Pi;       /**<  \brief  probabilities of interaction */
  double *Gi;       /**<  \brief  free energies of interaction */
  double Gikjl;     /**<  \brief  full free energy for interaction between [k,i] k<i
                                  in longer seq and [j,l] j<l in shorter seq */
  double Gikjl_wo;  /**<  \brief  Gikjl without contributions for prob_unpaired */
  int i;            /**<  \brief  k<i in longer seq */
  int k;            /**<  \brief  k<i in longer seq */
  int j;            /**<  \brief  j<l in shorter seq */
  int l;            /**<  \brief  j<l in shorter seq */
  int length;       /**<  \brief  length of longer sequence */
} interact;

/**
 *  \brief  Collection of all free_energy of beeing unpaired values for output
 */
typedef struct pu_out {
  int len;            /**<  \brief  sequence length */
  int u_vals;         /**<  \brief  number of different -u values */
  int contribs;       /**<  \brief  [-c "SHIME"] */
  char **header;      /**<  \brief  header line */
  double **u_values;  /**<  \brief  (the -u values * [-c "SHIME"]) * seq len */
} pu_out;

/**
 *  \brief  constraints for cofolding 
 */
typedef struct constrain{
  int *indx;
  char *ptype;
} constrain;

/*
* ############################################################
* RNAduplex data structures
* ############################################################
*/

/**
 *  \brief  
 */
typedef struct {
  int i;
  int j;
  int end;
  char *structure;
  double energy;
  double energy_backtrack;
  double opening_backtrack_x;
  double opening_backtrack_y;
  int offset;
  double dG1;
  double dG2;
  double ddG;
  int tb;
  int te;
  int qb;
  int qe;
} duplexT;

/*
* ############################################################
* RNAsnoop data structures
* ############################################################
*/

/**
 *  \brief  
 */
typedef struct node {
  int k;
  int energy;
  struct node *next;
} folden;

/**
 *  \brief  
 */
typedef struct {
  int i;
  int j;
  int u;
  char *structure;
  float energy;
  float Duplex_El;
  float Duplex_Er;
  float Loop_E;
  float Loop_D;
  float pscd;
  float psct;
  float pscg;
  float Duplex_Ol;
  float Duplex_Or;
  float Duplex_Ot;
  float fullStemEnergy;
} snoopT;







/*
* ############################################################
* PKplex data structures
* ############################################################
*/

/**
 *  \brief  
 */
typedef struct dupVar{
  int i;
  int j;
  int end;
  char *pk_helix;
  char *structure;
  double energy;
  int offset;
  double dG1;
  double dG2;
  double ddG;
  int tb;
  int te;
  int qb;
  int qe;
  int inactive;
  int processed;
} dupVar;



/*
* ############################################################
* 2Dfold data structures
* ############################################################
*/

/**
 *  \brief Solution element returned from TwoDfoldList
 *
 *  This element contains free energy and structure for the appropriate
 *  kappa (k), lambda (l) neighborhood
 *  The datastructure contains two integer attributes 'k' and 'l'
 *  as well as an attribute 'en' of type float representing the free energy
 *  in kcal/mol and an attribute 's' of type char* containg the secondary
 *  structure representative,
 *
 *  A value of #INF in k denotes the end of a list
 *
 *  \see  TwoDfoldList()
 */
typedef struct{
  int k;          /**<  \brief  Distance to first reference */
  int l;          /**<  \brief  Distance to second reference */
  float en;       /**<  \brief  Free energy in kcal/mol */
  char *s;        /**<  \brief  MFE representative structure in dot-bracket notation */
} TwoDfold_solution;

/**
 *  \brief Variables compound for 2Dfold MFE folding
 *
 *  \see get_TwoDfold_variables(), destroy_TwoDfold_variables(), TwoDfoldList()
 */
typedef struct{
  paramT          *P;             /**<  \brief  Precomputed energy parameters and model details */
  int             do_backtrack;   /**<  \brief  Flag whether to do backtracing of the structure(s) or not */
  char            *ptype;         /**<  \brief  Precomputed array of pair types */
  char            *sequence;      /**<  \brief  The input sequence  */
  short           *S, *S1;        /**<  \brief  The input sequences in numeric form */
  unsigned int    maxD1;          /**<  \brief  Maximum allowed base pair distance to first reference */
  unsigned int    maxD2;          /**<  \brief  Maximum allowed base pair distance to second reference */


  unsigned int    *mm1;           /**<  \brief  Maximum matching matrix, reference struct 1 disallowed */
  unsigned int    *mm2;           /**<  \brief  Maximum matching matrix, reference struct 2 disallowed */

  int             *my_iindx;      /**<  \brief  Index for moving in quadratic distancy dimensions */

  double          temperature;

  unsigned int    *referenceBPs1; /**<  \brief  Matrix containing number of basepairs of reference structure1 in interval [i,j] */
  unsigned int    *referenceBPs2; /**<  \brief  Matrix containing number of basepairs of reference structure2 in interval [i,j] */
  unsigned int    *bpdist;        /**<  \brief  Matrix containing base pair distance of reference structure 1 and 2 on interval [i,j] */

  short           *reference_pt1;
  short           *reference_pt2;
  int             circ;
  int             dangles;
  unsigned int    seq_length;

  int             ***E_F5;
  int             ***E_F3;
  int             ***E_C;
  int             ***E_M;
  int             ***E_M1;
  int             ***E_M2;

  int             **E_Fc;
  int             **E_FcH;
  int             **E_FcI;
  int             **E_FcM;

  int             **l_min_values;
  int             **l_max_values;
  int             *k_min_values;
  int             *k_max_values;

  int             **l_min_values_m;
  int             **l_max_values_m;
  int             *k_min_values_m;
  int             *k_max_values_m;

  int             **l_min_values_m1;
  int             **l_max_values_m1;
  int             *k_min_values_m1;
  int             *k_max_values_m1;

  int             **l_min_values_f;
  int             **l_max_values_f;
  int             *k_min_values_f;
  int             *k_max_values_f;

  int             **l_min_values_f3;
  int             **l_max_values_f3;
  int             *k_min_values_f3;
  int             *k_max_values_f3;

  int             **l_min_values_m2;
  int             **l_max_values_m2;
  int             *k_min_values_m2;
  int             *k_max_values_m2;

  int             *l_min_values_fc;
  int             *l_max_values_fc;
  int             k_min_values_fc;
  int             k_max_values_fc;

  int             *l_min_values_fcH;
  int             *l_max_values_fcH;
  int             k_min_values_fcH;
  int             k_max_values_fcH;

  int             *l_min_values_fcI;
  int             *l_max_values_fcI;
  int             k_min_values_fcI;
  int             k_max_values_fcI;

  int             *l_min_values_fcM;
  int             *l_max_values_fcM;
  int             k_min_values_fcM;
  int             k_max_values_fcM;

  /* uxilary arrays for remaining set of coarse graining (k,l) > (k_max, l_max) */
  int             *E_F5_rem;
  int             *E_F3_rem;
  int             *E_C_rem;
  int             *E_M_rem;
  int             *E_M1_rem;
  int             *E_M2_rem;

  int             E_Fc_rem;
  int             E_FcH_rem;
  int             E_FcI_rem;
  int             E_FcM_rem;

#ifdef COUNT_STATES
  unsigned long             ***N_F5;
  unsigned long             ***N_C;
  unsigned long             ***N_M;
  unsigned long             ***N_M1;
#endif
} TwoDfold_vars;

/**
 *  \brief Solution element returned from TwoDpfoldList
 *
 *  This element contains the partition function for the appropriate
 *  kappa (k), lambda (l) neighborhood
 *  The datastructure contains two integer attributes 'k' and 'l'
 *  as well as an attribute 'q' of type #FLT_OR_DBL
 *
 *  A value of #INF in k denotes the end of a list
 *
 *  \see  TwoDpfoldList()
 */
typedef struct{
  int k;          /**<  \brief  Distance to first reference */
  int l;          /**<  \brief  Distance to second reference */
  FLT_OR_DBL  q;  /**<  \brief  partition function */
} TwoDpfold_solution;

/**
 *  \brief  Variables compound for 2Dfold partition function folding
 *
 *  \see    get_TwoDpfold_variables(), get_TwoDpfold_variables_from_MFE(),
 *          destroy_TwoDpfold_variables(), TwoDpfoldList()
 */
typedef struct{

  unsigned int    alloc;
  char            *ptype;         /**<  \brief  Precomputed array of pair types */
  char            *sequence;      /**<  \brief  The input sequence  */
  short           *S, *S1;        /**<  \brief  The input sequences in numeric form */
  unsigned int    maxD1;          /**<  \brief  Maximum allowed base pair distance to first reference */
  unsigned int    maxD2;          /**<  \brief  Maximum allowed base pair distance to second reference */

  double          temperature;    /* emperature in last call to scale_pf_params */
  double          init_temp;      /* emperature in last call to scale_pf_params */
  FLT_OR_DBL      *scale;
  FLT_OR_DBL      pf_scale;
  pf_paramT       *pf_params;     /* olds all [unscaled] pf parameters */

  int             *my_iindx;      /**<  \brief  Index for moving in quadratic distancy dimensions */
  int             *jindx;         /**<  \brief  Index for moving in the triangular matrix qm1 */

  short           *reference_pt1;
  short           *reference_pt2;

  unsigned int    *referenceBPs1; /**<  \brief  Matrix containing number of basepairs of reference structure1 in interval [i,j] */
  unsigned int    *referenceBPs2; /**<  \brief  Matrix containing number of basepairs of reference structure2 in interval [i,j] */
  unsigned int    *bpdist;        /**<  \brief  Matrix containing base pair distance of reference structure 1 and 2 on interval [i,j] */

  unsigned int    *mm1;           /**<  \brief  Maximum matching matrix, reference struct 1 disallowed */
  unsigned int    *mm2;           /**<  \brief  Maximum matching matrix, reference struct 2 disallowed */

  int             circ;
  int             dangles;
  unsigned int    seq_length;

  FLT_OR_DBL      ***Q;
  FLT_OR_DBL      ***Q_B;
  FLT_OR_DBL      ***Q_M;
  FLT_OR_DBL      ***Q_M1;
  FLT_OR_DBL      ***Q_M2;

  FLT_OR_DBL      **Q_c;
  FLT_OR_DBL      **Q_cH;
  FLT_OR_DBL      **Q_cI;
  FLT_OR_DBL      **Q_cM;

  int             **l_min_values;
  int             **l_max_values;
  int             *k_min_values;
  int             *k_max_values;

  int             **l_min_values_b;
  int             **l_max_values_b;
  int             *k_min_values_b;
  int             *k_max_values_b;

  int             **l_min_values_m;
  int             **l_max_values_m;
  int             *k_min_values_m;
  int             *k_max_values_m;

  int             **l_min_values_m1;
  int             **l_max_values_m1;
  int             *k_min_values_m1;
  int             *k_max_values_m1;

  int             **l_min_values_m2;
  int             **l_max_values_m2;
  int             *k_min_values_m2;
  int             *k_max_values_m2;

  int             *l_min_values_qc;
  int             *l_max_values_qc;
  int             k_min_values_qc;
  int             k_max_values_qc;

  int             *l_min_values_qcH;
  int             *l_max_values_qcH;
  int             k_min_values_qcH;
  int             k_max_values_qcH;

  int             *l_min_values_qcI;
  int             *l_max_values_qcI;
  int             k_min_values_qcI;
  int             k_max_values_qcI;

  int             *l_min_values_qcM;
  int             *l_max_values_qcM;
  int             k_min_values_qcM;
  int             k_max_values_qcM;

  /* uxilary arrays for remaining set of coarse graining (k,l) > (k_max, l_max) */
  FLT_OR_DBL      *Q_rem;
  FLT_OR_DBL      *Q_B_rem;
  FLT_OR_DBL      *Q_M_rem;
  FLT_OR_DBL      *Q_M1_rem;
  FLT_OR_DBL      *Q_M2_rem;

  FLT_OR_DBL      Q_c_rem;
  FLT_OR_DBL      Q_cH_rem;
  FLT_OR_DBL      Q_cI_rem;
  FLT_OR_DBL      Q_cM_rem;

} TwoDpfold_vars;

#endif