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#include <cstdlib> |
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#include <cstring> |
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#include <cmath> |
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#include <stdlib.h> |
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#include <string.h> |
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#include <math.h> |
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#include <iostream> |
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using namespace std; |
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int SimInfo::getNDF(){ |
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int ndf_local, ndf; |
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int ndf_local; |
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ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints; |
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} |
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int SimInfo::getNDFraw() { |
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int ndfRaw_local, ndfRaw; |
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int ndfRaw_local; |
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// Raw degrees of freedom that we have to set |
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ndfRaw_local = 3 * n_atoms + 3 * n_oriented; |
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} |
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int SimInfo::getNDFtranslational() { |
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int ndfTrans_local, ndfTrans; |
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int ndfTrans_local; |
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ndfTrans_local = 3 * n_atoms - n_constraints; |
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void SimInfo::setRcut( double theRcut ){ |
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if( !haveOrigRcut ){ |
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haveOrigRcut = 1; |
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origRcut = theRcut; |
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} |
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rCut = theRcut; |
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checkCutOffs(); |
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} |
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void SimInfo::setEcr( double theEcr ){ |
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void SimInfo::setDefaultRcut( double theRcut ){ |
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if( !haveOrigEcr ){ |
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haveOrigEcr = 1; |
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origEcr = theEcr; |
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} |
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haveOrigRcut = 1; |
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origRcut = theRcut; |
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rCut = theRcut; |
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notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
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} |
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void SimInfo::setEcr( double theEcr ){ |
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ecr = theEcr; |
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checkCutOffs(); |
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} |
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void SimInfo::setDefaultEcr( double theEcr ){ |
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haveOrigEcr = 1; |
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origEcr = theEcr; |
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ecr = theEcr; |
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notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
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} |
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void SimInfo::setEcr( double theEcr, double theEst ){ |
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est = theEst; |
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setEcr( theEcr ); |
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} |
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void SimInfo::setDefaultEcr( double theEcr, double theEst ){ |
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est = theEst; |
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setDefaultEcr( theEcr ); |
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} |
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void SimInfo::checkCutOffs( void ){ |
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int cutChanged = 0; |