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#include "displacements.h"
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#include <libchkpt/chkpt.h>
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#include <libciomr/libciomr.h>
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#include <libipv1/ip_lib.h>
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#include <libpsio/psio.h>
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#include <physconst.h>
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extern Params gParams;
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extern char *psi_file_prefix;
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void Displacements::addDisplacement(Molecule& mol)
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vectorMolecules.push_back(mol);
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Molecule* Displacements::displacement(int disp)
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return &(vectorMolecules[disp]);
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void Displacements::printGeometries()
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for (index = 0; index < vectorMolecules.size(); index++)
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fprintf(outfile, "Disp #%d (Reference Geometry)\n", index);
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fprintf(outfile, "Disp #%d\n", index);
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vectorMolecules[index].printGeometry();
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void Displacements::moveToCenterOfMass()
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for (index = 0; index < vectorMolecules.size(); index++)
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vectorMolecules[index].moveToCenterOfMass();
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void Displacements::useMasses(double *mass)
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for (index = 0; index < vectorMolecules.size(); index++)
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vectorMolecules[index].useMasses(mass);