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#include <cstdlib> |
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#include <cstring> |
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#include <cmath> |
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|
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#include "simError.h" |
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#include "parse_me.h" |
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#include "MakeStamps.hpp" |
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#include "Globals.hpp" |
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#include "SimInfo.hpp" |
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#include "ReadWrite.hpp" |
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|
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|
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#include "sysBuild.hpp" |
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#include "bilayerSys.hpp" |
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|
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|
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// this routine is defined in BASS_interface.cpp |
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extern void set_interface_stamps( MakeStamps* ms, Globals* g ); |
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|
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void buildRandomBilayer( sysBuildInfo info ); |
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|
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|
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void buildBilayer( sysBuildInfo info ){ |
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|
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if( info.isRandom ){ |
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buildRandomBilayer( info ); |
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} |
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else{ |
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|
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sprintf( painCave.errMsg, |
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"Cannot currently create a non-random bilayer.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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|
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|
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|
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void buildRandomBilayer( sysBuildInfo info ){ |
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|
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MakeStamps* the_stamps; |
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Globals* the_globals; |
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SimInfo* simnfo; |
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bwMolLinked bwInfo; |
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|
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// init the bwInfo |
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|
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bwinfo.components = NULL; |
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|
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bwInfo.havePressure = 0; |
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bwInfo.haveTauBarrostat = 0; |
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bwInfo.haveTauTemp = 0; |
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bwInfo.haveQmass = 0; |
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|
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|
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// create parser and read the Bas file |
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|
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simnfo = new SimInfo(); |
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the_stamps = new MakeStamps(); |
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the_globals = new Globals(); |
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set_interface_stamps( the_stamps, the_globals ); |
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|
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yacc_BASS( info.in_name ); |
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|
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|
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|
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// set the easy ones first |
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bwInfo.targetTemp = the_globals->getTargetTemp(); |
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bwInfo.dt = the_globals->getDt(); |
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bwInfo.runTime = the_globals->getRunTime(); |
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|
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// get the ones we know are there, yet still may need some work. |
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bwInfo.nComponents = the_globals->getNComponents(); |
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strcpy( bwInfo.forceField, the_globals->getForceField() ); |
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|
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// get the ensemble: |
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strcpy( bwInfo.ensemble, the_globals->getEnsemble() ); |
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if( !strcasecmp( bwInfo.ensemble, "NPT" ) ) { |
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|
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if (the_globals->haveTargetPressure()){ |
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bwInfo.targetPressure = the_globals->getTargetPressure(); |
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bwInfo.havePressure = 1; |
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} |
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else { |
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sprintf( painCave.errMsg, |
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"buildBilayer error: If you use the constant pressure\n" |
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" ensemble, you must set targetPressure.\n" |
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" This was found in the BASS file.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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if (the_globals->haveTauThermostat()){ |
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bwInfo.tauThermostat = the_globals->getTauThermostat(); |
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bwInfo.haveTauThermostat = 1;; |
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} |
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else if (the_globals->haveQmass()){ |
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bwinfo.Qmass = the_globals->getQmass(); |
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bwInfo.haveQmass = 1; |
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} |
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else { |
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sprintf( painCave.errMsg, |
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"buildBilayer error: If you use one of the constant temperature\n" |
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" ensembles, you must set either tauThermostat or qMass.\n" |
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" Neither of these was found in the BASS file.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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if (the_globals->haveTauBarostat()){ |
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bwInfo.tauBarostat = the_globals->getTauBarostat(); |
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bwInfo.haveTauBarostat = 1; |
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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 the constant pressure\n" |
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" ensemble, you must set tauBarostat.\n" |
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" This was found in the BASS file.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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} else if ( !strcasecmp( ensemble, "NVT") ) { |
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the_extendedsystem = new ExtendedSystem( simnfo ); |
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the_extendedsystem->setTargetTemp(the_globals->getTargetTemp()); |
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|
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if (the_globals->haveTauThermostat()) |
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the_extendedsystem->setTauThermostat(the_globals->getTauThermostat()); |
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else if (the_globals->haveQmass()) |
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the_extendedsystem->setQmass(the_globals->getQmass()); |
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else { |
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sprintf( painCave.errMsg, |
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"SimSetup error: If you use one of the constant temperature\n" |
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" ensembles, you must set either tauThermostat or qMass.\n" |
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" Neither of these was found in the BASS file.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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} else if ( !strcasecmp( ensemble, "NVE") ) { |
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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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"reverting to NVE for this simulation.\n", |
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ensemble ); |
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painCave.isFatal = 0; |
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simError(); |
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strcpy( ensemble, "NVE" ); |
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} |
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strcpy( simnfo->ensemble, ensemble ); |
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|
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|
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|
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delete stamps; |
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delete globals; |
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} |
