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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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void SimInfo::calcHmatInv( void ) { |
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int oldOrtho; |
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int i,j; |
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double smallDiag; |
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double tol; |
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invertMat3( Hmat, HmatInv ); |
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// Check the inverse to make sure it is sane: |
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matMul3( Hmat, HmatInv, sanity ); |
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// check to see if Hmat is orthorhombic |
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smallDiag = Hmat[0][0]; |
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if(smallDiag > Hmat[1][1]) smallDiag = Hmat[1][1]; |
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if(smallDiag > Hmat[2][2]) smallDiag = Hmat[2][2]; |
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oldOrtho = orthoRhombic; |
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smallDiag = fabs(Hmat[0][0]); |
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if(smallDiag > fabs(Hmat[1][1])) smallDiag = fabs(Hmat[1][1]); |
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if(smallDiag > fabs(Hmat[2][2])) smallDiag = fabs(Hmat[2][2]); |
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tol = smallDiag * 1E-6; |
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orthoRhombic = 1; |
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for (j = 0 ; j < 3; j++) { |
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if (i != j) { |
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if (orthoRhombic) { |
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if (Hmat[i][j] >= tol) orthoRhombic = 0; |
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if ( fabs(Hmat[i][j]) >= tol) orthoRhombic = 0; |
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} |
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} |
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} |
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} |
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if( oldOrtho != orthoRhombic ){ |
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if( orthoRhombic ){ |
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sprintf( painCave.errMsg, |
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"Hmat is switching from Non-Orthorhombic to OrthoRhombic\n" |
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" If this is a bad thing change the ortho tolerance in SimInfo.\n" ); |
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simError(); |
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} |
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else { |
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sprintf( painCave.errMsg, |
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"Hmat is switching from Orthorhombic to Non-OrthoRhombic\n" |
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" If this is a bad thing change the ortho tolerance in SimInfo.\n" ); |
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simError(); |
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} |
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} |
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} |
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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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( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
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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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( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
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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; |
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( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
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if( cutChanged ){ |
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notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
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} |
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