[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/SimSetup.cpp

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 645 by tim, Tue Jul 22 19:54:52 2003 UTC vs.
Revision 660 by tim, Thu Jul 31 19:59:34 2003 UTC

-+
+#include <algorithm>
+#include <cstdlib>
+#include <iostream>
+#include <cmath>
-+
+#include <string>
+#include "SimSetup.hpp"
+#include "parse_me.h"
+// some defines for ensemble and Forcefield  cases
-<
+#define NVE_ENS   0
-<
+#define NVT_ENS   1
-<
+#define NPTi_ENS  2
-<
+#define NPTf_ENS  3
-<
+#define NPTim_ENS 4
-<
+#define NPTfm_ENS 5
-<
->
+#define NVE_ENS        0
->
+#define NVT_ENS        1
->
+#define NPTi_ENS       2
->
+#define NPTf_ENS       3
->
+#define NPTim_ENS      4
->
+#define NPTfm_ENS      5
->
+#define NVEZCONS_ENS   6
->
+#define NVTZCONS_ENS   7
->
+#define NPTiZCONS_ENS  8
->
+#define NPTfZCONS_ENS  9
->
+#define NPTimZCONS_ENS 10
->
+#define NPTfmZCONS_ENS 11
+#define FF_DUFF 0
+#define FF_LJ   1
-+
+#define FF_EAM  2
-+
+using namespace std;
+SimSetup::SimSetup(){
-+
-+
+  isInfoArray = 0;
-+
+  nInfo = 1;
-+
+  stamps = new MakeStamps();
+  globals = new Globals();
-+
+#ifdef IS_MPI
+  strcpy( checkPointMsg, "SimSetup creation successful" );
+  MPIcheckPoint();
+  delete stamps;
+  delete globals;
-+
-+
+void SimSetup::setSimInfo( SimInfo* the_info, int theNinfo ) {
-+
+    info = the_info;
-+
+    nInfo = theNinfo;
-+
+    isInfoArray = 1;
-+
+  }
-+
+void SimSetup::parseFile( char* fileName ){
+  if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
+  else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
-+
+  else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM;
+  else{
+    sprintf( painCave.errMsg,
+             "SimSetup Error. Unrecognized force field -> %s\n",
+  else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
+  else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS;
+  else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS;
-+
-+
+  else if( !strcasecmp( ensemble, "NVEZCONS")) ensembleCase = NVEZCONS_ENS;
-+
+  else if( !strcasecmp( ensemble, "NVTZCONS"))  ensembleCase = NVTZCONS_ENS;
-+
+  else if( !strcasecmp( ensemble, "NPTiZCONS") || !strcasecmp( ensemble, "NPT"))
-+
+    ensembleCase = NPTiZCONS_ENS;
-+
+  else if( !strcasecmp( ensemble, "NPTfCONS"))  ensembleCase = NPTfZCONS_ENS;
-+
+  else if( !strcasecmp( ensemble, "NPTimZCONS"))  ensembleCase = NPTimZCONS_ENS;
-+
+  else if( !strcasecmp( ensemble, "NPTfmCONS"))  ensembleCase = NPTfmZCONS_ENS;
-+
+  else{
+    sprintf( painCave.errMsg,
+             "SimSetup Warning. Unrecognized Ensemble -> %s, "
+  case FF_LJ:
+    the_ff = new LJFF();
-+
+    break;
-+
-+
+  case FF_EAM:
-+
+    the_ff = new EAM_FF();
+    break;
+  default:
+  NPTf<RealIntegrator>* myNPTf = NULL;
+  NPTim<RealIntegrator>* myNPTim = NULL;
+  NPTfm<RealIntegrator>* myNPTfm = NULL;
-<
->
+  ZConstraint<NVE<RealIntegrator> >* myNVEZCons = NULL;
->
+  ZConstraint<NVT<RealIntegrator> >* myNVTZCons = NULL;
->
+  ZConstraint<NPTi<RealIntegrator> >* myNPTiZCons = NULL;
->
+  ZConstraint<NPTf<RealIntegrator> >* myNPTfZCons = NULL;
->
+  ZConstraint<NPTim<RealIntegrator> >* myNPTimZCons = NULL;
->
+  ZConstraint<NPTfm<RealIntegrator> >* myNPTfmZCons = NULL;
->
->
+  cerr << "setting integrator" <<endl;
->
+  switch( ensembleCase ){
+  case NVE_ENS:
+    if( globals->haveTauBarostat() )
+      myNPTfm->setTauBarostat( globals->getTauBarostat() );
-+
+    else{
-+
+      sprintf( painCave.errMsg,
-+
+               "SimSetup error: If you use an NPT\n"
-+
+               "    ensemble, you must set tauBarostat.\n");
-+
+      painCave.isFatal = 1;
-+
+      simError();
-+
+    }
-+
+    break;
-+
-+
+  case NVEZCONS_ENS:
-+
-+
-+
+    //setup index of z-constraint molecules, z-constraint sampel time
-+
+    //and z-constraint force output name. These parameter should be known
-+
+    //before constructing the z-constraint integrator
-+
+    setupZConstraint();
-+
-+
+    myNVEZCons = new ZConstraint<NVE<RealIntegrator> >( info, the_ff );
-+
-+
+    break;
-+
-+
-+
+  case NVTZCONS_ENS:
-+
-+
+    setupZConstraint();
-+
-+
+    myNVTZCons = new ZConstraint<NVT<RealIntegrator> >( info, the_ff );
-+
+    myNVTZCons->setTargetTemp(globals->getTargetTemp());
-+
-+
+    if (globals->haveTauThermostat())
-+
+      myNVTZCons->setTauThermostat(globals->getTauThermostat());
-+
-+
+    else {
-+
+      sprintf( painCave.errMsg,
-+
+               "SimSetup error: If you use the NVT\n"
-+
+               "    ensemble, you must set tauThermostat.\n");
-+
+      painCave.isFatal = 1;
-+
+      simError();
-+
+    }
-+
+    break;
-+
-+
+  case NPTiZCONS_ENS:
-+
-+
+    setupZConstraint();
-+
-+
+    myNPTiZCons = new ZConstraint<NPTi<RealIntegrator> >( info, the_ff );
-+
+    myNPTiZCons->setTargetTemp( globals->getTargetTemp() );
-+
-+
+    if (globals->haveTargetPressure())
-+
+      myNPTiZCons->setTargetPressure(globals->getTargetPressure());
-+
+    else {
-+
+      sprintf( painCave.errMsg,
-+
+               "SimSetup error: If you use a constant pressure\n"
-+
+               "    ensemble, you must set targetPressure in the BASS file.\n");
-+
+      painCave.isFatal = 1;
-+
+      simError();
-+
+    }
-+
-+
+    if( globals->haveTauThermostat() )
-+
+      myNPTiZCons->setTauThermostat( globals->getTauThermostat() );
-+
+    else{
-+
+      sprintf( painCave.errMsg,
-+
+               "SimSetup error: If you use an NPT\n"
-+
+               "    ensemble, you must set tauThermostat.\n");
-+
+      painCave.isFatal = 1;
-+
+      simError();
-+
+    }
-+
-+
+    if( globals->haveTauBarostat() )
-+
+      myNPTiZCons->setTauBarostat( globals->getTauBarostat() );
-+
+    else{
-+
+      sprintf( painCave.errMsg,
-+
+               "SimSetup error: If you use an NPT\n"
-+
+               "    ensemble, you must set tauBarostat.\n");
-+
+      painCave.isFatal = 1;
-+
+      simError();
-+
+    }
-+
-+
+    break;
-+
-+
+  case NPTfZCONS_ENS:
-+
-+
+    setupZConstraint();
-+
-+
+    myNPTfZCons = new ZConstraint<NPTf<RealIntegrator> >( info, the_ff );
-+
+    myNPTfZCons->setTargetTemp( globals->getTargetTemp());
-+
-+
+    if (globals->haveTargetPressure())
-+
+      myNPTfZCons->setTargetPressure(globals->getTargetPressure());
-+
+    else {
-+
+      sprintf( painCave.errMsg,
-+
+               "SimSetup error: If you use a constant pressure\n"
-+
+               "    ensemble, you must set targetPressure in the BASS file.\n");
-+
+      painCave.isFatal = 1;
-+
+      simError();
-+
+    }
-+
-+
+    if( globals->haveTauThermostat() )
-+
+      myNPTfZCons->setTauThermostat( globals->getTauThermostat() );
+    else{
+      sprintf( painCave.errMsg,
+               "SimSetup error: If you use an NPT\n"
-+
+               "    ensemble, you must set tauThermostat.\n");
-+
+      painCave.isFatal = 1;
-+
+      simError();
-+
+    }
-+
-+
+    if( globals->haveTauBarostat() )
-+
+      myNPTfZCons->setTauBarostat( globals->getTauBarostat() );
-+
+    else{
-+
+      sprintf( painCave.errMsg,
-+
+               "SimSetup error: If you use an NPT\n"
+               "    ensemble, you must set tauBarostat.\n");
+      painCave.isFatal = 1;
+      simError();
-+
+    }
-+
-+
+    break;
-+
-+
+  case NPTimZCONS_ENS:
-+
-+
+    setupZConstraint();
-+
-+
+    myNPTimZCons = new ZConstraint<NPTim<RealIntegrator> >( info, the_ff );
-+
+    myNPTimZCons->setTargetTemp( globals->getTargetTemp());
-+
-+
+    if (globals->haveTargetPressure())
-+
+      myNPTimZCons->setTargetPressure(globals->getTargetPressure());
-+
+    else {
-+
+      sprintf( painCave.errMsg,
-+
+               "SimSetup error: If you use a constant pressure\n"
-+
+               "    ensemble, you must set targetPressure in the BASS file.\n");
-+
+      painCave.isFatal = 1;
-+
+      simError();
-+
-+
+    if( globals->haveTauThermostat() )
-+
+      myNPTimZCons->setTauThermostat( globals->getTauThermostat() );
-+
+    else{
-+
+      sprintf( painCave.errMsg,
-+
+               "SimSetup error: If you use an NPT\n"
-+
+               "    ensemble, you must set tauThermostat.\n");
-+
+      painCave.isFatal = 1;
-+
+      simError();
-+
+    }
-+
-+
+    if( globals->haveTauBarostat() )
-+
+      myNPTimZCons->setTauBarostat( globals->getTauBarostat() );
-+
+    else{
-+
+      sprintf( painCave.errMsg,
-+
+               "SimSetup error: If you use an NPT\n"
-+
+               "    ensemble, you must set tauBarostat.\n");
-+
+      painCave.isFatal = 1;
-+
+      simError();
-+
+    }
-+
+    break;
-+
-+
+  case NPTfmZCONS_ENS:
-+
-+
+    setupZConstraint();
-+
-+
+    myNPTfmZCons = new ZConstraint<NPTfm<RealIntegrator> >( info, the_ff );
-+
+    myNPTfmZCons->setTargetTemp( globals->getTargetTemp());
-+
+    if (globals->haveTargetPressure())
-+
+      myNPTfmZCons->setTargetPressure(globals->getTargetPressure());
-+
+    else {
-+
+      sprintf( painCave.errMsg,
-+
+               "SimSetup error: If you use a constant pressure\n"
-+
+               "    ensemble, you must set targetPressure in the BASS file.\n");
-+
+      painCave.isFatal = 1;
-+
+      simError();
-+
+    }
-+
-+
+    if( globals->haveTauThermostat() )
-+
+      myNPTfmZCons->setTauThermostat( globals->getTauThermostat() );
-+
+    else{
-+
+      sprintf( painCave.errMsg,
-+
+               "SimSetup error: If you use an NPT\n"
-+
+               "    ensemble, you must set tauThermostat.\n");
-+
+      painCave.isFatal = 1;
-+
+      simError();
-+
+    }
-+
-+
+    if( globals->haveTauBarostat() )
-+
+      myNPTfmZCons->setTauBarostat( globals->getTauBarostat() );
-+
+    else{
-+
+      sprintf( painCave.errMsg,
-+
+               "SimSetup error: If you use an NPT\n"
-+
+               "    ensemble, you must set tauBarostat.\n");
-+
+      painCave.isFatal = 1;
-+
+      simError();
-+
+    }
-+
+    break;
-+
-+
-+
+  default:
+    sprintf( painCave.errMsg,
+             "SimSetup Error. Unrecognized ensemble in case statement.\n");
+#endif // is_mpi
-+
-+
+void SimSetup::setupZConstraint()
-+
+{
-+
+  if(globals->haveZConsTime()){
-+
-+
+  //add sample time of z-constraint  into SimInfo's property list
-+
+  DoubleData* zconsTimeProp = new DoubleData();
-+
+  zconsTimeProp->setID("zconstime");
-+
+  zconsTimeProp->setData(globals->getZConsTime());
-+
+  info->addProperty(zconsTimeProp);
-+
+  }
-+
+  else{
-+
+    sprintf( painCave.errMsg,
-+
+             "ZConstraint error: If you use an ZConstraint\n"
-+
+             " , you must set sample time.\n");
-+
+    painCave.isFatal = 1;
-+
+    simError();
-+
+  }
-+
-+
+  if(globals->haveIndexOfAllZConsMols()){
-+
-+
+        //add index of z-constraint molecules into SimInfo's property list
-+
+        vector<int> tempIndex = globals->getIndexOfAllZConsMols();
-+
-+
+        //sort the index
-+
+        sort(tempIndex.begin(), tempIndex.end());
-+
-+
+        IndexData* zconsIndex = new IndexData();
-+
+        zconsIndex->setID("zconsindex");
-+
+        zconsIndex->setIndexData(tempIndex);
-+
+        info->addProperty(zconsIndex);
-+
+  }
-+
+  else{
-+
+    sprintf( painCave.errMsg,
-+
+             "SimSetup error: If you use an ZConstraint\n"
-+
+             " , you must set index of z-constraint molecules.\n");
-+
+    painCave.isFatal = 1;
-+
+    simError();
-+
-+
+  }
-+
-+
+  //Determine the name of ouput file and add it into SimInfo's property list
-+
+  //Be careful, do not use inFileName, since it is a pointer which
-+
+  //point to a string at master node, and slave nodes do not contain that string
-+
-+
+  string zconsOutput(info->finalName);
-+
-+
+  zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
-+
-+
+  StringData* zconsFilename = new StringData();
-+
+  zconsFilename->setID("zconsfilename");
-+
+  zconsFilename->setData(zconsOutput);
-+
-+
+  info->addProperty(zconsFilename);
-+
-+
+}

Diff Legend

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+Removed lines
-+
+Added lines
-<
+Changed lines
->
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents): Revision 645 by tim, Tue Jul 22 19:54:52 2003 UTC vs. Revision 660 by tim, Thu Jul 31 19:59:34 2003 UTC

Diff Legend

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 645 by tim, Tue Jul 22 19:54:52 2003 UTC vs.
Revision 660 by tim, Thu Jul 31 19:59:34 2003 UTC