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root/OpenMD/trunk/src/nonbonded/Electrostatic.cpp
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Comparing branches/development/src/nonbonded/Electrostatic.cpp (file contents):
Revision 1554 by gezelter, Sat Apr 30 02:54:02 2011 UTC vs.
Revision 1582 by gezelter, Tue Jun 14 20:41:44 2011 UTC

# Line 463 | Line 463 | namespace OpenMD {
463      
464      if (!initialized_) initialize();
465      
466 <    ElectrostaticAtomData data1 = ElectrostaticMap[idat.atypes->first];
467 <    ElectrostaticAtomData data2 = ElectrostaticMap[idat.atypes->second];
466 >    ElectrostaticAtomData data1 = ElectrostaticMap[idat.atypes.first];
467 >    ElectrostaticAtomData data2 = ElectrostaticMap[idat.atypes.second];
468      
469      // some variables we'll need independent of electrostatic type:
470  
# Line 909 | Line 909 | namespace OpenMD {
909        }
910      }
911  
912 <    idat.pot[ELECTROSTATIC_FAMILY] += epot;
912 >    (*(idat.pot))[ELECTROSTATIC_FAMILY] += epot;
913      *(idat.f1) += dVdr;
914  
915      if (i_is_Dipole || i_is_Quadrupole)
# Line 933 | Line 933 | namespace OpenMD {
933  
934      if (!initialized_) initialize();
935      
936 <    ElectrostaticAtomData data1 = ElectrostaticMap[idat.atypes->first];
937 <    ElectrostaticAtomData data2 = ElectrostaticMap[idat.atypes->second];
936 >    ElectrostaticAtomData data1 = ElectrostaticMap[idat.atypes.first];
937 >    ElectrostaticAtomData data2 = ElectrostaticMap[idat.atypes.second];
938      
939      // logicals
940  
# Line 1020 | Line 1020 | namespace OpenMD {
1020        }
1021        
1022        // accumulate the forces and torques resulting from the self term
1023 <      idat.pot[ELECTROSTATIC_FAMILY] += myPot;
1023 >      (*(idat.pot))[ELECTROSTATIC_FAMILY] += myPot;
1024        *(idat.f1) += dVdr;
1025        
1026        if (i_is_Dipole)

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