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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::setBoxM( double theBox[3][3] ){ |
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int i, j, status; |
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double smallestBoxL, maxCutoff; |
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int i, j; |
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double FortranHmat[9]; // to preserve compatibility with Fortran the |
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// ordering in the array is as follows: |
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// [ 0 3 6 ] |
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void SimInfo::calcBoxL( void ){ |
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double dx, dy, dz, dsq; |
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int i; |
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// boxVol = Determinant of Hmat |
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void SimInfo::wrapVector( double thePos[3] ){ |
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int i, j, k; |
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int i; |
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double scaled[3]; |
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if( !orthoRhombic ){ |
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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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