--- branches/development/src/io/NonBondedInteractionsSectionParser.cpp 2011/09/13 14:12:54 1624 +++ trunk/src/io/NonBondedInteractionsSectionParser.cpp 2015/03/07 21:41:51 2071 @@ -35,18 +35,18 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). - * [4] Vardeman & Gezelter, in progress (2009). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include "io/NonBondedInteractionsSectionParser.hpp" #include "types/AtomType.hpp" -#include "types/ShiftedMorseInteractionType.hpp" +#include "types/MorseInteractionType.hpp" #include "types/MAWInteractionType.hpp" #include "types/LennardJonesInteractionType.hpp" -#include "types/RepulsiveMorseInteractionType.hpp" #include "types/RepulsivePowerInteractionType.hpp" -#include "UseTheForce/ForceField.hpp" +#include "brains/ForceField.hpp" #include "utils/simError.h" namespace OpenMD { @@ -63,7 +63,6 @@ namespace OpenMD { void NonBondedInteractionsSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){ StringTokenizer tokenizer(line); - NonBondedInteractionType* nbiType = NULL; int nTokens = tokenizer.countTokens(); if (nTokens < 3) { @@ -79,7 +78,7 @@ namespace OpenMD { NonBondedInteractionTypeEnum nbit = getNonBondedInteractionTypeEnum(itype); nTokens -= 3; - NonBondedInteractionType* interactionType; + NonBondedInteractionType* interactionType = NULL; //switch is a nightmare to maintain switch(nbit) { @@ -109,7 +108,7 @@ namespace OpenMD { RealType r0 = tokenizer.nextTokenAsDouble(); RealType D0 = tokenizer.nextTokenAsDouble(); RealType beta0 = tokenizer.nextTokenAsDouble(); - interactionType = new ShiftedMorseInteractionType(D0, beta0, r0); + interactionType = new MorseInteractionType(D0, beta0, r0, mtShifted); } break; @@ -123,7 +122,7 @@ namespace OpenMD { RealType r0 = tokenizer.nextTokenAsDouble(); RealType D0 = tokenizer.nextTokenAsDouble(); RealType beta0 = tokenizer.nextTokenAsDouble(); - interactionType = new RepulsiveMorseInteractionType(D0, beta0, r0); + interactionType = new MorseInteractionType(D0, beta0, r0, mtRepulsive); } break;