bugfix in scuff-tmatrix

.gitignore

@@ -90,6 +90,7 @@ test-driver
 *.sql
 *.sqlite
 .gdb_history
+.tag*
 
 # OS generated files #
 ######################

applications/scuff-analyze/Makefile.am

@@ -11,4 +11,5 @@ AM_CPPFLAGS = -I$(top_srcdir)/libs/libscuff      \
               -I$(top_srcdir)/libs/libSGJC       \
               -I$(top_srcdir)/libs/libSubstrate  \
               -I$(top_srcdir)/libs/libTriInt     \
-              -I$(top_srcdir)/libs/libhrutil
+              -I$(top_srcdir)/libs/libhrutil     \
+              -DVERSIONSTRING=\"$(shell git describe always --dirty)\"

applications/scuff-analyze/scuff-analyze.cc

@@ -33,6 +33,10 @@
 #include <unistd.h>
 #include <libhrutil.h>
 
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
 #include "libscuff.h"
 #include "EquivalentEdgePairs.h"
 
@@ -451,7 +455,7 @@ int main(int argc, char *argv[])
   /***************************************************************/
   /***************************************************************/
   if (GeoFile==0 && MeshFile==0)
-   OSUsage(argv[0],OSArray,"either --geometry or --meshfile option must be specified");
+   OSUsage(argv[0], VERSION, OSArray,"either --geometry or --meshfile option must be specified");
   if (GeoFile!=0 && MeshFile!=0)
    ErrExit("--geometry and --meshfile options are mutually exclusive");
   if (PhysicalRegion!=-1 && MeshFile==0)

applications/scuff-cas2D/Makefile.am

@@ -27,4 +27,5 @@ AM_CPPFLAGS = \
   -I$(top_srcdir)/libs/libSGJC       \
   -I$(top_srcdir)/libs/libMDInterp   \
   -I$(top_srcdir)/libs/libMatProp    \
-  -I$(top_srcdir)/libs/libhmat
+  -I$(top_srcdir)/libs/libhmat     \
+  -DVERSIONSTRING=\"$(shell git describe always --dirty)\"

applications/scuff-cas3D/CreateSC3Data.cc

@@ -224,7 +224,7 @@ void WriteFilePreamble(SC3Data *SC3D, int PreambleType)
   time_t MyTime = time(0);
   struct tm *MyTm=localtime(&MyTime);
   strftime(DateStr,30,"%D::%T",MyTm);
-  fprintf(f,"# scuff-cas3D run on %s at %s\n",GetHostName(),DateStr);
+  fprintf(f,"# scuff-cas3D " VERSIONSTRING " run on %s at %s\n",GetHostName(),DateStr);
   fprintf(f,"# data file columns: \n");
   fprintf(f,"#1: transform tag\n");
 

applications/scuff-cas3D/Makefile.am

@@ -17,4 +17,5 @@ AM_CPPFLAGS = -I$(top_srcdir)/libs/libscuff      \
               -I$(top_srcdir)/libs/libSGJC       \
               -I$(top_srcdir)/libs/libSubstrate  \
               -I$(top_srcdir)/libs/libTriInt     \
-              -I$(top_srcdir)/libs/libhrutil
+              -I$(top_srcdir)/libs/libhrutil     \
+              -DVERSIONSTRING=\"$(shell git describe always --dirty)\"

applications/scuff-cas3D/scuff-cas3D.cc

@@ -29,6 +29,10 @@
 #include <stdarg.h>
 #include <math.h>
 
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
 #include "scuff-cas3D.h"
 
 /***************************************************************/
@@ -145,7 +149,7 @@ int main(int argc, char *argv[])
   /*******************************************************************/
   /*******************************************************************/
   if (GeoFile==0)
-   OSUsage(argv[0], OSArray, "--geometry option is mandatory");
+   OSUsage(argv[0], VERSION, OSArray, "--geometry option is mandatory");
   if (!FileBase)
    FileBase=vstrdup(GetFileBase(GeoFile));
 

applications/scuff-caspol/Makefile.am

@@ -18,4 +18,5 @@ AM_CPPFLAGS = -I$(top_srcdir)/libs/libscuff        \
               -I$(top_srcdir)/libs/libSubstrate  \
               -I$(top_srcdir)/libs/libTriInt     \
               -I$(top_srcdir)/libs/libMDInterp   \
-              -I$(top_srcdir)/libs/libhrutil
+              -I$(top_srcdir)/libs/libhrutil     \
+              -DVERSIONSTRING=\"$(shell git describe always --dirty)\"

applications/scuff-caspol/PolModel.cc

@@ -266,6 +266,8 @@ void PolModel::InitPolModel_BI(char *Atom)
      return;
    };
 
+   // initialize MP, otherwise will be used in PolModel::GetPolarizability w/o assignment
+   MP = 0;
    // initialize the interpolator
    PolInterp = new Interp1D(XiPoints, PolPoints, NumPoints, 1);
 

applications/scuff-caspol/scuff-caspol.cc

@@ -54,7 +54,7 @@ void WriteFilePreamble(SCPData *SCPD, const char *FileName,
   char TimeString[200];
   strftime(TimeString,30,"%D::%T",MyTm);
 
-  fprintf(f,"# scuff-caspol running on %s (%s)\n",getenv("HOST"),TimeString);
+  fprintf(f,"# scuff-caspol " VERSIONSTRING " run on %s (%s)\n",getenv("HOST"),TimeString);
   fprintf(f,"#\n");
   fprintf(f,"# command line:\n");
   fprintf(f,"#\n");

applications/scuff-ldos/AnalyticalDGFs.cc

@@ -152,7 +152,7 @@ void HalfSpaceDGFIntegrand(const double *q, HalfSpaceData *Data,
      if (TwoPointDGF)
       XMatrix->GetEntriesD(nx,"3:5",XSource);
 
-     if ( abs(imag(qz*(XSource[2] + XDest[2])) > 40.0 ) )
+     if ( abs(imag(qz*(XSource[2] + XDest[2]))) > 40.0  )
       continue;
 
      double R[3];

applications/scuff-ldos/CreateSLDData.cc

@@ -37,7 +37,7 @@ void WriteFilePreamble(char *FileName, int FileType, int LDim,
 {
   FILE *f=fopen(FileName,"a");
 
-  fprintf(f,"# scuff-ldos run on %s ",GetHostName());
+  fprintf(f,"# scuff-ldos " VERSIONSTRING " run on %s ",GetHostName());
   fprintf(f,"%s\n",GetTimeString());
   fprintf(f,"# columns: \n");
 

applications/scuff-ldos/Makefile.am

@@ -18,4 +18,5 @@ AM_CPPFLAGS = -I$(top_srcdir)/libs/libscuff      \
               -I$(top_srcdir)/libs/libSubstrate  \
               -I$(top_srcdir)/libs/libSpherical  \
               -I$(top_srcdir)/libs/libTriInt     \
-              -I$(top_srcdir)/libs/libhrutil
+              -I$(top_srcdir)/libs/libhrutil     \
+              -DVERSIONSTRING=\"$(shell git describe always --dirty)\"

applications/scuff-ldos/scuff-ldos.cc

@@ -24,6 +24,10 @@
 #include <sys/stat.h>
 #include <sys/types.h>
 
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
 #include <libhrutil.h>
 #include <libscuff.h>
 #include <libscuffInternals.h>
@@ -106,9 +110,9 @@ int main(int argc, char *argv[])
    };
   ProcessOptions(argc, argv, OSArray);
   if (GeoFile==0 && (SkipBZIntegration==false) )
-   OSUsage(argv[0], OSArray,"--geometry option is mandatory");
+   OSUsage(argv[0], VERSION, OSArray,"--geometry option is mandatory");
   if (nEPFiles==0)
-   OSUsage(argv[0], OSArray,"you must specify at least one --EPFile");
+   OSUsage(argv[0], VERSION, OSArray,"you must specify at least one --EPFile");
   if (!FileBase)
    FileBase = vstrdup(GetFileBase(GeoFile));
   if (HalfSpace)
@@ -172,7 +176,8 @@ int main(int argc, char *argv[])
 
   int LDim = Data->G->LDim;
   if (HalfSpace && LDim!=2)
-   OSUsage(argv[0],OSArray,"--HalfSpace requires a 2D-periodic geometry unless you also say --SkipBZIntegration");
+   OSUsage(argv[0], VERSION, OSArray,
+       "--HalfSpace requires a 2D-periodic geometry unless you also say --SkipBZIntegration");
 
   int NX         = Data->TotalEvalPoints;
   int NFun       = Data->LDOSOnly ? 2 : 38; // # outputs per eval pt

applications/scuff-microstrip/scuff-microstrip.cc

@@ -30,6 +30,10 @@
 #include <math.h>
 #include <time.h>
 
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
 #include <libhrutil.h>
 #include <libhmat.h>
 #include <libscuff.h>
@@ -166,9 +170,9 @@ int main(int argc, char *argv[])
    };
   ProcessOptions(argc, argv, OSArray);
   if (GeoFile==0)
-   OSUsage(argv[0],OSArray,"--geometry option is mandatory");
+   OSUsage(argv[0], VERSION, OSArray,"--geometry option is mandatory");
   if (PortFile==0)
-   OSUsage(argv[0],OSArray,"--PortFileName option is mandatory");
+   OSUsage(argv[0], VERSION, OSArray,"--PortFileName option is mandatory");
   if (!FileBase)
    FileBase=strdup(GetFileBase(GeoFile));
 
@@ -228,13 +232,13 @@ int main(int argc, char *argv[])
   /* sanity check input arguments ********************************/
   /***************************************************************/
   if (PCFile==0 && FreqList->N!=0 && (ZParms==0 && SParms==0) )
-   OSUsage(argv[0],OSArray,"--ZParameters and/or --SParameters must be specified if a frequency specification is present");
+   OSUsage(argv[0], VERSION, OSArray,"--ZParameters and/or --SParameters must be specified if a frequency specification is present");
   if (PCFile!=0 && (ZParms!=0 || SParms!=0) )
-   OSUsage(argv[0],OSArray,"--ZParameters and --SParameters may not be used with --PortCurrentFile");
+   OSUsage(argv[0], VERSION, OSArray,"--ZParameters and --SParameters may not be used with --PortCurrentFile");
   //if (PCFile!=0 && nEPFiles==0 && nFVMeshes==0)
-   //OSUsage(argv[0],OSArray,"--EPFile or --FVMesh must be specified if --PortCurrentFile is specified");
+   //OSUsage(argv[0], VERSION, OSArray,"--EPFile or --FVMesh must be specified if --PortCurrentFile is specified");
   if (PCFile==0 && (nEPFiles!=0 || nFVMeshes!=0) )
-   OSUsage(argv[0],OSArray,"--EPFile and --FVMesh require --PortCurrentFile");
+   OSUsage(argv[0], VERSION, OSArray,"--EPFile and --FVMesh require --PortCurrentFile");
 
   /***************************************************************/
   /* process list of geometric transformations, if any           */

applications/scuff-microstrip/tests/tInterpolation.cc

@@ -26,6 +26,10 @@
 #include <fenv.h>
 #include <unistd.h>
 
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
 #include "libhrutil.h"
 #include "libSGJC.h"
 #include "libSubstrate.h"
@@ -98,9 +102,9 @@ int main(int argc, char *argv[])
    };
   ProcessOptions(argc, argv, OSArray);
   if (GeoFile==0)
-   OSUsage(argv[0],OSArray,"--geometry option is mandatory");
+   OSUsage(argv[0], VERSION, OSArray,"--geometry option is mandatory");
   if (EPFile==0)
-   OSUsage(argv[0],OSArray,"--epfile option is mandatory");
+   OSUsage(argv[0], VERSION, OSArray,"--epfile option is mandatory");
 
   RWGGeometry *G = new RWGGeometry(GeoFile);
 

applications/scuff-neq/CreateSNEQData.cc

@@ -46,7 +46,7 @@ void WriteSIFluxFilePreamble(SNEQData *SNEQD, char *FileName, bool ByRegion=fals
 {
   FILE *f = ByRegion ? vfopen("%s.byRegion","a",FileName) : fopen(FileName,"a");
   fprintf(f,"\n");
-  fprintf(f,"# scuff-neq run on ");
+  fprintf(f,"# scuff-neq " VERSIONSTRING " run on ");
   fprintf(f,"%s (%s)\n",GetHostName(),GetTimeString());
   fprintf(f,"# data file columns: \n");
   fprintf(f,"# 1 transform tag\n");
@@ -217,7 +217,7 @@ SNEQData *CreateSNEQData(char *GeoFile, char *TransFile,
   if (SNEQD->NumSRQs>0)
    { FILE *f=vfopen("%s.SRFlux","a",SNEQD->FileBase);
      fprintf(f,"\n");
-     fprintf(f,"# scuff-neq run on %s (%s)\n",GetHostName(),GetTimeString());
+     fprintf(f,"# scuff-neq " VERSIONSTRING " run on %s (%s)\n",GetHostName(),GetTimeString());
      fprintf(f,"# data file columns: \n");
      fprintf(f,"# 1 transform tag\n");
      fprintf(f,"# 2 omega \n");

applications/scuff-neq/Makefile.am

@@ -20,4 +20,5 @@ AM_CPPFLAGS = -I$(top_srcdir)/libs/libscuff      \
               -I$(top_srcdir)/libs/libSGJC       \
               -I$(top_srcdir)/libs/libSubstrate  \
               -I$(top_srcdir)/libs/libTriInt     \
-              -I$(top_srcdir)/libs/libhrutil
+              -I$(top_srcdir)/libs/libhrutil     \
+              -DVERSIONSTRING=\"$(shell git describe always --dirty)\"

applications/scuff-neq/scuff-integrate.cc

@@ -36,6 +36,10 @@
 #include <sys/types.h>
 #include <fenv.h>
 
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
 #include <vector>
 
 #include <libhrutil.h>
@@ -225,7 +229,7 @@ int main(int argc, char *argv[])
   ProcessOptions(argc, argv, OSArray);
 
   if (DataFileName==0)
-   OSUsage(argv[0],OSArray,"--DataFile option is mandatory");
+   OSUsage(argv[0], VERSION,OSArray,"--DataFile option is mandatory");
 
   /***************************************************************/
   /* auto-detect special known file types and autoset values of  */
@@ -290,11 +294,11 @@ int main(int argc, char *argv[])
   /* sanity checks ***********************************************/
   /***************************************************************/
   if (NumData==0)
-   OSUsage(argv[0],OSArray,"you must specify at least one --DataColumn");
+   OSUsage(argv[0], VERSION, OSArray,"you must specify at least one --DataColumn");
   if (nDataNames!=0 && nDataNames!=NumData)
-   OSUsage(argv[0],OSArray,"numbers of --DataNames and --DataColumns do not agree");
+   OSUsage(argv[0], VERSION, OSArray,"numbers of --DataNames and --DataColumns do not agree");
   if (nParmNames!=0 && nParmNames!=NumParms)
-   OSUsage(argv[0],OSArray,"numbers of --ParmNames and --ParmColumns do not agree");
+   OSUsage(argv[0], VERSION, OSArray,"numbers of --ParmNames and --ParmColumns do not agree");
 
   if (nDataNames==0)
    for(int nd=0; nd<NumData; nd++)

applications/scuff-neq/scuff-neq.cc

@@ -31,6 +31,11 @@
 #include <stdlib.h>
 #include <stdarg.h>
 #include <math.h>
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
 #include <BZIntegration.h>
 #include "scuff-neq.h"
 #include <libhrutil.h>
@@ -139,7 +144,7 @@ int main(int argc, char *argv[])
   /*******************************************************************/
   /*******************************************************************/
   if (GeoFile==0)
-   OSUsage(argv[0], OSArray, "--geometry option is mandatory");
+   OSUsage(argv[0], VERSION, OSArray, "--geometry option is mandatory");
   if (!FileBase)
    FileBase=vstrdup(GetFileBase(GeoFile));
 

applications/scuff-rf/Makefile.am

@@ -21,4 +21,5 @@ AM_CPPFLAGS = -DSCUFF \
               -I$(top_srcdir)/libs/libhmat       \
               -I$(top_srcdir)/libs/libSGJC       \
               -I$(top_srcdir)/libs/libSubstrate  \
-              -I$(top_srcdir)/libs/libTriInt
+              -I$(top_srcdir)/libs/libTriInt     \
+              -DVERSIONSTRING=\"$(shell git describe always --dirty)\"

applications/scuff-rf/scuff-rf.cc

@@ -141,7 +141,7 @@ int main(int argc, char *argv[])
    };
   ProcessOptions(argc, argv, OSArray);
   if (GeoFile==0)
-   OSUsage(argv[0],OSArray,"--geometry option is mandatory");
+   OSUsage(argv[0],VERSIONSTRING,OSArray,"--geometry option is mandatory");
   if (!FileBase)
    FileBase=strdup(GetFileBase(GeoFile));
 
@@ -152,7 +152,7 @@ int main(int argc, char *argv[])
   /***************************************************************/
   SetLogFileName("scuff-rf.log");
   int narg;
-  Log("%s running on %s with arguments ",argv[0],getenv("HOST"));
+  Log("%s " VERSIONSTRING " running on %s with arguments ",argv[0],getenv("HOST"));
   Log("%s ",argv[0]);
   for(narg=1; narg<argc; narg++) 
    LogC("%s ",argv[narg]);
@@ -170,7 +170,7 @@ int main(int argc, char *argv[])
   /* parse the port list *****************************************/ 
   /***************************************************************/ 
   if (PortFile==0)
-   OSUsage(argv[0],OSArray,"--PortFileName option is mandatory");
+   OSUsage(argv[0],VERSIONSTRING,OSArray,"--PortFileName option is mandatory");
 
   int NumPorts;
   RWGPort **Ports=ParsePortFile(G, PortFile, &NumPorts);
@@ -255,11 +255,11 @@ int main(int argc, char *argv[])
   /* sanity check input arguments ********************************/
   /***************************************************************/
   if ( PCFile==0 && NumFreqs!=0 && (ZParameters==0 && SParameters==0) )
-   OSUsage(argv[0],OSArray,"--zparameters and/or --sparameters must be specified if a frequency specification is present");
+   OSUsage(argv[0],VERSIONSTRING,OSArray,"--zparameters and/or --sparameters must be specified if a frequency specification is present");
   if (PCFile!=0 && (ZParameters!=0 || SParameters!=0) )
-   OSUsage(argv[0],OSArray,"--zparameters and --sparameters may not be used with --portcurrentfile");
+   OSUsage(argv[0],VERSIONSTRING,OSArray,"--zparameters and --sparameters may not be used with --portcurrentfile");
   if (PCList!=0 && nEPFiles==0 && nFVMeshes==0)
-   OSUsage(argv[0],OSArray,"--EPFile or --FVMesh must be specified if --portcurrentfile is specified");
+   OSUsage(argv[0],VERSIONSTRING,OSArray,"--EPFile or --FVMesh must be specified if --portcurrentfile is specified");
 
   /***************************************************************/
   /* create output files *****************************************/

applications/scuff-scatter/Makefile.am

@@ -16,4 +16,5 @@ AM_CPPFLAGS = -DSCUFF \
               -I$(top_srcdir)/libs/libSGJC       \
               -I$(top_srcdir)/libs/libSubstrate  \
               -I$(top_srcdir)/libs/libTriInt     \
-              -I$(top_srcdir)/libs/libhrutil
+              -I$(top_srcdir)/libs/libhrutil     \
+              -DVERSIONSTRING=\"$(shell git describe always --dirty)\"

applications/scuff-scatter/OutputModules.cc

@@ -84,7 +84,7 @@ void ProcessEPFile(SSData *SSD, char *EPFileName)
    { char OutFileName[MAXSTR];
      snprintf(OutFileName,MAXSTR,"%s.%s.%s",FileBase,GetFileBase(EPFileName),Ext[ST]);
      FILE *f=fopen(OutFileName,"a");
-     fprintf(f,"# scuff-scatter run on %s (%s)\n",GetHostName(),GetTimeString());
+     fprintf(f,"# scuff-scatter " VERSIONSTRING " run on %s (%s)\n",GetHostName(),GetTimeString());
      fprintf(f,"# columns: \n");
      fprintf(f,"# 1,2,3   x,y,z (evaluation point coordinates)\n");
      fprintf(f,"# 4       omega (angular frequency)\n");
@@ -345,7 +345,7 @@ void GetMoments(SSData *SSD, char *MomentFile)
 /***************************************************************/
 void WritePFTFilePreamble(FILE *f, char *TransformLabel, char *IFLabel)
 {
-  fprintf(f,"# scuff-scatter run on %s (%s)\n",GetHostName(),GetTimeString());
+  fprintf(f,"# scuff-scatter " VERSIONSTRING " run on %s (%s)\n",GetHostName(),GetTimeString());
   fprintf(f,"# data file columns: \n");
   fprintf(f,"# 1   omega           (rad/sec) \n");
   int nc=2;