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root/OpenMD/trunk/src/io/NonBondedInteractionsSectionParser.cpp
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Comparing:
branches/development/src/io/NonBondedInteractionsSectionParser.cpp (file contents), Revision 1624 by gezelter, Tue Sep 13 14:12:54 2011 UTC vs.
trunk/src/io/NonBondedInteractionsSectionParser.cpp (file contents), Revision 1793 by gezelter, Fri Aug 31 21:16:10 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #include "io/NonBondedInteractionsSectionParser.hpp"
44   #include "types/AtomType.hpp"
45 < #include "types/ShiftedMorseInteractionType.hpp"
45 > #include "types/MorseInteractionType.hpp"
46   #include "types/MAWInteractionType.hpp"
47   #include "types/LennardJonesInteractionType.hpp"
47 – #include "types/RepulsiveMorseInteractionType.hpp"
48   #include "types/RepulsivePowerInteractionType.hpp"
49 < #include "UseTheForce/ForceField.hpp"
49 > #include "brains/ForceField.hpp"
50   #include "utils/simError.h"
51   namespace OpenMD {
52  
# Line 63 | Line 63 | namespace OpenMD {
63    
64    void NonBondedInteractionsSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
65      StringTokenizer tokenizer(line);
66 <    NonBondedInteractionType* nbiType = NULL;
66 >
67      int nTokens = tokenizer.countTokens();
68      
69      if (nTokens < 3) {
# Line 109 | Line 109 | namespace OpenMD {
109          RealType r0 = tokenizer.nextTokenAsDouble();
110          RealType D0 = tokenizer.nextTokenAsDouble();
111          RealType beta0 = tokenizer.nextTokenAsDouble();
112 <        interactionType = new ShiftedMorseInteractionType(D0, beta0, r0);
112 >        interactionType = new MorseInteractionType(D0, beta0, r0, mtShifted);
113        }
114        break;
115        
# Line 123 | Line 123 | namespace OpenMD {
123          RealType r0 = tokenizer.nextTokenAsDouble();
124          RealType D0 = tokenizer.nextTokenAsDouble();
125          RealType beta0 = tokenizer.nextTokenAsDouble();
126 <        interactionType = new RepulsiveMorseInteractionType(D0, beta0, r0);
126 >        interactionType = new MorseInteractionType(D0, beta0, r0, mtRepulsive);
127        }
128        break;
129        

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