ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/io/NonBondedInteractionsSectionParser.cpp
(Generate patch)

Comparing branches/development/src/io/NonBondedInteractionsSectionParser.cpp (file contents):
Revision 1624 by gezelter, Tue Sep 13 14:12:54 2011 UTC vs.
Revision 1825 by gezelter, Wed Jan 9 19:27:52 2013 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      int nTokens = tokenizer.countTokens();
67      
68      if (nTokens < 3) {
# Line 109 | Line 108 | namespace OpenMD {
108          RealType r0 = tokenizer.nextTokenAsDouble();
109          RealType D0 = tokenizer.nextTokenAsDouble();
110          RealType beta0 = tokenizer.nextTokenAsDouble();
111 <        interactionType = new ShiftedMorseInteractionType(D0, beta0, r0);
111 >        interactionType = new MorseInteractionType(D0, beta0, r0, mtShifted);
112        }
113        break;
114        
# Line 123 | Line 122 | namespace OpenMD {
122          RealType r0 = tokenizer.nextTokenAsDouble();
123          RealType D0 = tokenizer.nextTokenAsDouble();
124          RealType beta0 = tokenizer.nextTokenAsDouble();
125 <        interactionType = new RepulsiveMorseInteractionType(D0, beta0, r0);
125 >        interactionType = new MorseInteractionType(D0, beta0, r0, mtRepulsive);
126        }
127        break;
128        

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines