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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 463 by gezelter, Sat Apr 5 03:39:25 2003 UTC vs.
Revision 469 by mmeineke, Mon Apr 7 20:06:31 2003 UTC

# Line 129 | Line 129 | void SimInfo::refreshSim(){
129    simtype fInfo;
130    int isError;
131    int* excl;
132 +  
133 +  fInfo.rrf = 0.0;
134 +  fInfo.rt = 0.0;
135 +  fInfo.dielect = 0.0;
136  
137    fInfo.box[0] = box_x;
138    fInfo.box[1] = box_y;
# Line 136 | Line 140 | void SimInfo::refreshSim(){
140  
141    fInfo.rlist = rList;
142    fInfo.rcut = rCut;
139 –  fInfo.rrf = ecr;
140 –  fInfo.rt = ecr - est;
141 –  fInfo.dielect = dielectric;
143  
144 +  if( useDipole ){
145 +    fInfo.rrf = ecr;
146 +    fInfo.rt = ecr - est;
147 +    if( useReactionField )fInfo.dielect = dielectric;
148 +  }
149 +
150    fInfo.SIM_uses_PBC = usePBC;
151    //fInfo.SIM_uses_LJ = 0;
152    fInfo.SIM_uses_LJ = useLJ;
153    fInfo.SIM_uses_sticky = useSticky;
154    //fInfo.SIM_uses_sticky = 0;
155 <  fInfo.SIM_uses_dipoles = useDipole;
156 <  //fInfo.SIM_uses_dipoles = 0;
155 >  //fInfo.SIM_uses_dipoles = useDipole;
156 >  fInfo.SIM_uses_dipoles = 0;
157    //fInfo.SIM_uses_RF = useReactionField;
158    fInfo.SIM_uses_RF = 0;
159    fInfo.SIM_uses_GB = useGB;

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