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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 1584 by gezelter, Fri Jun 17 20:16:35 2011 UTC

# Line 52 | Line 52 | namespace OpenMD {
52   namespace OpenMD {
53    
54    Electrostatic::Electrostatic(): name_("Electrostatic"), initialized_(false),
55 <                                  forceField_(NULL) {}
55 >                                  forceField_(NULL), info_(NULL) {}
56    
57    void Electrostatic::initialize() {
58  
59 <    Globals* simParams_;
59 >    Globals* simParams_ = info_->getSimParams();
60  
61      summationMap_["HARD"]               = esm_HARD;
62      summationMap_["SWITCHING_FUNCTION"] = esm_SWITCHING_FUNCTION;
# Line 407 | Line 407 | namespace OpenMD {
407      return;
408    }
409    
410 <  void Electrostatic::setElectrostaticCutoffRadius( RealType theECR,
411 <                                                    RealType theRSW ) {
412 <    cutoffRadius_ = theECR;
410 >  void Electrostatic::setCutoffRadius( RealType rCut ) {
411 >    cutoffRadius_ = rCut;
412      rrf_ = cutoffRadius_;
414 –    rt_ = theRSW;
413      haveCutoffRadius_ = true;
414 +  }
415 +
416 +  void Electrostatic::setSwitchingRadius( RealType rSwitch ) {
417 +    rt_ = rSwitch;
418    }
419    void Electrostatic::setElectrostaticSummationMethod( ElectrostaticSummationMethod esm ) {
420      summationMethod_ = esm;
# Line 463 | Line 465 | namespace OpenMD {
465      
466      if (!initialized_) initialize();
467      
468 <    ElectrostaticAtomData data1 = ElectrostaticMap[idat.atypes->first];
469 <    ElectrostaticAtomData data2 = ElectrostaticMap[idat.atypes->second];
468 >    ElectrostaticAtomData data1 = ElectrostaticMap[idat.atypes.first];
469 >    ElectrostaticAtomData data2 = ElectrostaticMap[idat.atypes.second];
470      
471      // some variables we'll need independent of electrostatic type:
472  
# Line 909 | Line 911 | namespace OpenMD {
911        }
912      }
913  
914 <    idat.pot[ELECTROSTATIC_FAMILY] += epot;
914 >    (*(idat.pot))[ELECTROSTATIC_FAMILY] += epot;
915      *(idat.f1) += dVdr;
916  
917      if (i_is_Dipole || i_is_Quadrupole)
# Line 933 | Line 935 | namespace OpenMD {
935  
936      if (!initialized_) initialize();
937      
938 <    ElectrostaticAtomData data1 = ElectrostaticMap[idat.atypes->first];
939 <    ElectrostaticAtomData data2 = ElectrostaticMap[idat.atypes->second];
938 >    ElectrostaticAtomData data1 = ElectrostaticMap[idat.atypes.first];
939 >    ElectrostaticAtomData data2 = ElectrostaticMap[idat.atypes.second];
940      
941      // logicals
942  
# Line 1020 | Line 1022 | namespace OpenMD {
1022        }
1023        
1024        // accumulate the forces and torques resulting from the self term
1025 <      idat.pot[ELECTROSTATIC_FAMILY] += myPot;
1025 >      (*(idat.pot))[ELECTROSTATIC_FAMILY] += myPot;
1026        *(idat.f1) += dVdr;
1027        
1028        if (i_is_Dipole)

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