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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 441 by chuckv, Tue Apr 1 16:50:14 2003 UTC vs.
Revision 457 by gezelter, Fri Apr 4 19:16:11 2003 UTC

# Line 29 | Line 29 | SimInfo::SimInfo(){
29    useGB = 0;
30    useEAM = 0;
31  
32 –
33 –
32    wrapMeSimInfo( this );
33   }
34  
35 + void SimInfo::setBox(double newBox[3]) {
36 +  box_x = newBox[0];
37 +  box_y = newBox[1];
38 +  box_z = newBox[2];
39 +  setFortranBoxSize(newBox);
40 + }
41 +
42 + void SimInfo::getBox(double theBox[3]) {
43 +  theBox[0] = box_x;
44 +  theBox[1] = box_y;
45 +  theBox[2] = box_z;
46 + }
47 +  
48   void SimInfo::refreshSim(){
49  
50    simtype fInfo;
# Line 51 | Line 62 | void SimInfo::refreshSim(){
62    fInfo.dielect = dielectric;
63  
64    fInfo.SIM_uses_PBC = usePBC;
65 +  //fInfo.SIM_uses_LJ = 0;
66    fInfo.SIM_uses_LJ = useLJ;
67 <
68 <  //fInfo.SIM_uses_sticky = useSticky;
57 <  fInfo.SIM_uses_sticky = 0;
67 >  fInfo.SIM_uses_sticky = useSticky;
68 >  //fInfo.SIM_uses_sticky = 0;
69    fInfo.SIM_uses_dipoles = useDipole;
70    //fInfo.SIM_uses_dipoles = 0;
71 <  fInfo.SIM_uses_RF = useReactionField;
71 >  //fInfo.SIM_uses_RF = useReactionField;
72 >  fInfo.SIM_uses_RF = 0;
73    fInfo.SIM_uses_GB = useGB;
74    fInfo.SIM_uses_EAM = useEAM;
75  

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