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root/OpenMD/trunk/src/applications/staticProps/GofXyz.cpp
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Comparing trunk/src/applications/staticProps/GofXyz.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1078 by gezelter, Wed Oct 18 21:58:48 2006 UTC

# Line 46 | Line 46 | namespace oopse {
46   #include "primitives/Molecule.hpp"
47   namespace oopse {
48  
49 <  GofXyz::GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, const std::string& sele3, double len, int nrbins)
49 >  GofXyz::GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, const std::string& sele3, RealType len, int nrbins)
50      : RadialDistrFunc(info, filename, sele1, sele2), evaluator3_(info), seleMan3_(info), len_(len), halfLen_(len/2), nRBins_(nrbins) {
51        setOutputName(getPrefix(filename) + ".gxyz");
52  
# Line 106 | Line 106 | namespace oopse {
106        Vector3d r3 =sd3->getPos();
107        Vector3d r1 = sd1->getPos();
108        Vector3d v1 =  r3 - r1;
109 <      info_->getSnapshotManager()->getCurrentSnapshot()->wrapVector(v1);
109 >      if (usePeriodicBoundaryConditions_)
110 >        info_->getSnapshotManager()->getCurrentSnapshot()->wrapVector(v1);
111        Vector3d zaxis = sd1->getElectroFrame().getColumn(2);
112        Vector3d xaxis = cross(v1, zaxis);
113        Vector3d yaxis = cross(zaxis, xaxis);
# Line 130 | Line 131 | namespace oopse {
131      Vector3d pos1 = sd1->getPos();
132      Vector3d pos2 = sd2->getPos();
133      Vector3d r12 = pos2 - pos1;
134 <    currentSnapshot_->wrapVector(r12);
134 >    if (usePeriodicBoundaryConditions_)
135 >      currentSnapshot_->wrapVector(r12);
136  
137      std::map<int, RotMat3x3d>::iterator i = rotMats_.find(sd1->getGlobalIndex());
138      assert(i != rotMats_.end());

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