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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 983 by gezelter, Mon Jan 26 21:45:03 2004 UTC vs.
Revision 1064 by tim, Tue Feb 24 15:44:45 2004 UTC

# Line 9 | Line 9
9   #include "parse_me.h"
10   #include "Integrator.hpp"
11   #include "simError.h"
12 + //#include "ConjugateMinimizer.hpp"
13 + #include "OOPSEMinimizer.hpp"
14  
15   #ifdef IS_MPI
16   #include "mpiBASS.h"
# Line 24 | Line 26
26   #define NPTxyz_ENS     4
27  
28  
29 < #define FF_DUFF 0
30 < #define FF_LJ   1
31 < #define FF_EAM  2
29 > #define FF_DUFF  0
30 > #define FF_LJ    1
31 > #define FF_EAM   2
32 > #define FF_H2O   3
33  
34   using namespace std;
35  
# Line 144 | Line 147 | void SimSetup::createSim(void){
147  
148    makeOutNames();
149  
150 <  // make the integrator
151 <
152 <  makeIntegrator();
153 <
150 >  if (globals->haveMinimizer())
151 >    // make minimizer
152 >    makeMinimizer();
153 >  else
154 >    // make the integrator
155 >    makeIntegrator();
156 >  
157   #ifdef IS_MPI
158    mpiSim->mpiRefresh();
159   #endif
# Line 224 | Line 230 | void SimSetup::makeMolecules(void){
230            // in space using the three Euler angles.  We assume the standard
231            // unit vector was originally along the z axis below.
232  
233 <          phi = currentAtom->getEulerPhi();
234 <          theta = currentAtom->getEulerTheta();
235 <          psi = currentAtom->getEulerPsi();
233 >          phi = currentAtom->getEulerPhi() * M_PI / 180.0;
234 >          theta = currentAtom->getEulerTheta() * M_PI / 180.0;
235 >          psi = currentAtom->getEulerPsi()* M_PI / 180.0;
236              
237            Axx = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi));
238            Axy = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi));
# Line 635 | Line 641 | void SimSetup::gatherInfo(void){
641    else if (!strcasecmp(force_field, "EAM")){
642      ffCase = FF_EAM;
643    }
644 +  else if (!strcasecmp(force_field, "WATER")){
645 +    ffCase = FF_H2O;
646 +  }
647    else{
648      sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
649              force_field);
# Line 837 | Line 846 | void SimSetup::gatherInfo(void){
846    for (int i = 0; i < nInfo; i++){
847      info[i].setSeed(seedValue);
848    }
849 <
849 >  
850   #ifdef IS_MPI
851 <  strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n");
851 >  strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
852    MPIcheckPoint();
853   #endif // is_mpi
854   }
# Line 1136 | Line 1145 | void SimSetup::createFF(void){
1145        the_ff = new EAM_FF();
1146        break;
1147  
1148 +    case FF_H2O:
1149 +      the_ff = new WATER();
1150 +      break;
1151 +
1152      default:
1153        sprintf(painCave.errMsg,
1154                "SimSetup Error. Unrecognized force field in case statement.\n");
# Line 1698 | Line 1711 | void SimSetup::setupZConstraint(SimInfo& theInfo){
1711    //push data into siminfo, therefore, we can retrieve later
1712    theInfo.addProperty(zconsParaData);
1713   }
1714 +
1715 + void SimSetup::makeMinimizer(){
1716 +
1717 +  OOPSEMinimizer* myOOPSEMinimizer;
1718 +  MinimizerParameterSet* param;
1719 +  char minimizerName[100];
1720 +  
1721 +  for (int i = 0; i < nInfo; i++){
1722 +    
1723 +    //prepare parameter set for minimizer
1724 +    param = new MinimizerParameterSet();
1725 +    param->setDefaultParameter();
1726 +
1727 +    if (globals->haveMinimizer()){
1728 +      param->setFTol(globals->getMinFTol());
1729 +    }
1730 +
1731 +    if (globals->haveMinGTol()){
1732 +      param->setGTol(globals->getMinGTol());
1733 +    }
1734 +
1735 +    if (globals->haveMinMaxIter()){
1736 +      param->setMaxIteration(globals->getMinMaxIter());
1737 +    }
1738 +
1739 +    if (globals->haveMinWriteFrq()){
1740 +      param->setMaxIteration(globals->getMinMaxIter());
1741 +    }
1742 +
1743 +    if (globals->haveMinWriteFrq()){
1744 +      param->setWriteFrq(globals->getMinWriteFrq());
1745 +    }
1746 +    
1747 +    if (globals->haveMinStepSize()){
1748 +      param->setStepSize(globals->getMinStepSize());
1749 +    }
1750 +
1751 +    if (globals->haveMinLSMaxIter()){
1752 +      param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
1753 +    }    
1754 +
1755 +    if (globals->haveMinLSTol()){
1756 +      param->setLineSearchTol(globals->getMinLSTol());
1757 +    }    
1758 +
1759 +    strcpy(ensemble, globals->getMinimizer());
1760 +
1761 +    if (!strcasecmp(minimizerName, "CG")){
1762 +      myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
1763 +    }
1764 +    else if (!strcasecmp(minimizerName, "SD")){
1765 +    //myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param);
1766 +      myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param);
1767 +    }
1768 +    else{
1769 +     info[i].the_integrator = myOOPSEMinimizer;
1770 +    }
1771 +
1772 +     //store the minimizer into simInfo
1773 +     info[i].the_minimizer = myOOPSEMinimizer;
1774 +     info[i].has_minimizer = true;
1775 +  }
1776 +
1777 + }

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