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Comparing branches/development/src/nonbonded/Electrostatic.cpp (file contents):
Revision 1571 by gezelter, Fri May 27 16:45:44 2011 UTC vs.
Revision 1586 by gezelter, Tue Jun 21 06:34:35 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), haveCutoffRadius_(false),
56 >                                  haveDampingAlpha_(false), haveDielectric_(false),
57 >                                  haveElectroSpline_(false)
58 > {}
59    
60    void Electrostatic::initialize() {
61  
62 <    Globals* simParams_;
62 >    Globals* simParams_ = info_->getSimParams();
63  
64      summationMap_["HARD"]               = esm_HARD;
65      summationMap_["SWITCHING_FUNCTION"] = esm_SWITCHING_FUNCTION;
# Line 97 | Line 100 | namespace OpenMD {
100      screeningMethod_ = UNDAMPED;
101      dielectric_ = 1.0;
102      one_third_ = 1.0 / 3.0;
100 –    haveCutoffRadius_ = false;
101 –    haveDampingAlpha_ = false;
102 –    haveDielectric_ = false;  
103 –    haveElectroSpline_ = false;
103    
104      // check the summation method:
105      if (simParams_->haveElectrostaticSummationMethod()) {
# Line 407 | Line 406 | namespace OpenMD {
406      return;
407    }
408    
409 <  void Electrostatic::setElectrostaticCutoffRadius( RealType theECR,
410 <                                                    RealType theRSW ) {
411 <    cutoffRadius_ = theECR;
413 <    rrf_ = cutoffRadius_;
414 <    rt_ = theRSW;
409 >  void Electrostatic::setCutoffRadius( RealType rCut ) {
410 >    cutoffRadius_ = rCut;
411 >    rrf_ = cutoffRadius_;
412      haveCutoffRadius_ = true;
413 +  }
414 +
415 +  void Electrostatic::setSwitchingRadius( RealType rSwitch ) {
416 +    rt_ = rSwitch;
417    }
418    void Electrostatic::setElectrostaticSummationMethod( ElectrostaticSummationMethod esm ) {
419      summationMethod_ = esm;
# Line 909 | Line 910 | namespace OpenMD {
910        }
911      }
912  
913 <    idat.pot[ELECTROSTATIC_FAMILY] += epot;
913 >    (*(idat.pot))[ELECTROSTATIC_FAMILY] += epot;
914      *(idat.f1) += dVdr;
915  
916      if (i_is_Dipole || i_is_Quadrupole)
# Line 1020 | Line 1021 | namespace OpenMD {
1021        }
1022        
1023        // accumulate the forces and torques resulting from the self term
1024 <      idat.pot[ELECTROSTATIC_FAMILY] += myPot;
1024 >      (*(idat.pot))[ELECTROSTATIC_FAMILY] += myPot;
1025        *(idat.f1) += dVdr;
1026        
1027        if (i_is_Dipole)
# Line 1034 | Line 1035 | namespace OpenMD {
1035      RealType mu1, preVal, chg1, self;
1036      
1037      if (!initialized_) initialize();
1038 <    
1038 >
1039      ElectrostaticAtomData data = ElectrostaticMap[sdat.atype];
1040    
1041      // logicals
1041 –
1042      bool i_is_Charge = data.is_Charge;
1043      bool i_is_Dipole = data.is_Dipole;
1044  
# Line 1046 | Line 1046 | namespace OpenMD {
1046        if (i_is_Dipole) {
1047          mu1 = data.dipole_moment;          
1048          preVal = pre22_ * preRF2_ * mu1 * mu1;
1049 <        sdat.pot[2] -= 0.5 * preVal;
1049 >        (*(sdat.pot))[ELECTROSTATIC_FAMILY] -= 0.5 * preVal;
1050          
1051          // The self-correction term adds into the reaction field vector
1052          Vector3d uz_i = sdat.eFrame->getColumn(2);
# Line 1063 | Line 1063 | namespace OpenMD {
1063          } else {        
1064            self = - 0.5 * rcuti_ * chg1 * (chg1 +  *(sdat.skippedCharge)) * pre11_;
1065          }
1066 <        sdat.pot[ELECTROSTATIC_FAMILY] += self;
1066 >        (*(sdat.pot))[ELECTROSTATIC_FAMILY] += self;
1067        }
1068      }
1069    }

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