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#include <algorithm> |
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#include <cstdlib> |
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#include <iostream> |
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#include <cmath> |
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#include <string> |
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#include "SimSetup.hpp" |
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#include "parse_me.h" |
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#define NPTf_ENS 3 |
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#define NPTim_ENS 4 |
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#define NPTfm_ENS 5 |
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#define NVEZCONS_ENS 6 |
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#define FF_DUFF 0 |
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#define FF_LJ 1 |
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#define FF_EAM 2 |
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using namespace std; |
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SimSetup::SimSetup(){ |
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else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS; |
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else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS; |
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else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS; |
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else if( !strcasecmp( ensemble, "NVEZCONS")) ensembleCase = NVEZCONS_ENS; |
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else{ |
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sprintf( painCave.errMsg, |
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"SimSetup Warning. Unrecognized Ensemble -> %s, " |
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NPTf<RealIntegrator>* myNPTf = NULL; |
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NPTim<RealIntegrator>* myNPTim = NULL; |
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NPTfm<RealIntegrator>* myNPTfm = NULL; |
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ZConstraint<NVE<RealIntegrator> >* myNVEZCons = NULL; |
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cerr << "setting integrator" <<endl; |
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switch( ensembleCase ){ |
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case NVE_ENS: |
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simError(); |
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} |
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break; |
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case NVEZCONS_ENS: |
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{ |
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if(globals->haveZConsTime()){ |
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//add sample time of z-constraint into SimInfo's property list |
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DoubleData* zconsTimeProp = new DoubleData(); |
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zconsTimeProp->setID("zconstime"); |
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zconsTimeProp->setData(globals->getZConsTime()); |
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info->addProperty(zconsTimeProp); |
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} |
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else{ |
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sprintf( painCave.errMsg, |
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"ZConstraint error: If you use an ZConstraint\n" |
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" , you must set sample time.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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if(globals->haveIndexOfAllZConsMols()){ |
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//add index of z-constraint molecules into SimInfo's property list |
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vector<int> tempIndex = globals->getIndexOfAllZConsMols(); |
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sort(tempIndex.begin(), tempIndex.end()); |
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IndexData* zconsIndex = new IndexData(); |
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zconsIndex->setID("zconsindex"); |
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zconsIndex->setIndexData(tempIndex); |
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info->addProperty(zconsIndex); |
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} |
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else{ |
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sprintf( painCave.errMsg, |
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"SimSetup error: If you use an ZConstraint\n" |
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" , you must set index of z-constraint molecules.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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//Determine the name of ouput file and add it into SimInfo's property list |
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//Be careful, do not use inFileName, since it is a pointer which |
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//point to a string at master node, and slave nodes do not contain that string |
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string zconsOutput(info->finalName); |
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zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz"; |
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StringData* zconsFilename = new StringData(); |
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zconsFilename->setID("zconsfilename"); |
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zconsFilename->setData(zconsOutput); |
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info->addProperty(zconsFilename); |
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myNVEZCons = new ZConstraint<NVE<RealIntegrator> >( info, the_ff ); |
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break; |
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} |
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default: |
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sprintf( painCave.errMsg, |
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"SimSetup Error. Unrecognized ensemble in case statement.\n"); |
