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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 393 by mmeineke, Mon Mar 24 18:33:51 2003 UTC vs.
Revision 457 by gezelter, Fri Apr 4 19:16:11 2003 UTC

# Line 19 | Line 19 | SimInfo::SimInfo(){
19    the_integrator = NULL;
20    setTemp = 0;
21    thermalTime = 0.0;
22 +  rCut = 0.0;
23  
24    usePBC = 0;
25    useLJ = 0;
# Line 28 | Line 29 | SimInfo::SimInfo(){
29    useGB = 0;
30    useEAM = 0;
31  
31 –
32 –
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;
51    int isError;
52 +  int* excl;
53  
54    fInfo.box[0] = box_x;
55    fInfo.box[1] = box_y;
# Line 44 | Line 57 | void SimInfo::refreshSim(){
57  
58    fInfo.rlist = rList;
59    fInfo.rcut = rCut;
60 <  fInfo.rrf = rRF;
61 <  fInfo.rt = 0.95 * rRF;
60 >  fInfo.rrf = ecr;
61 >  fInfo.rt = ecr - est;
62    fInfo.dielect = dielectric;
50 –
63  
64    fInfo.SIM_uses_PBC = usePBC;
65 +  //fInfo.SIM_uses_LJ = 0;
66    fInfo.SIM_uses_LJ = useLJ;
67    fInfo.SIM_uses_sticky = useSticky;
68 <  fInfo.SIM_uses_dipoles = 0;
69 <  //  fInfo.SIM_uses_dipoles = useDipole;
68 >  //fInfo.SIM_uses_sticky = 0;
69 >  fInfo.SIM_uses_dipoles = useDipole;
70 >  //fInfo.SIM_uses_dipoles = 0;
71 >  //fInfo.SIM_uses_RF = useReactionField;
72    fInfo.SIM_uses_RF = 0;
58 –  //  fInfo.SIM_uses_RF = useReactionField;
73    fInfo.SIM_uses_GB = useGB;
74    fInfo.SIM_uses_EAM = useEAM;
75  
76 +  excl = Exclude::getArray();
77  
78    isError = 0;
79  
80 <  fInfo;
81 <  n_atoms;
82 <  identArray;
83 <  n_exclude;
84 <  excludes;
85 <  nGlobalExcludes;
86 <  globalExcludes;
87 <  isError;
80 > //   fInfo;
81 > //   n_atoms;
82 > //   identArray;
83 > //   n_exclude;
84 > //   excludes;
85 > //   nGlobalExcludes;
86 > //   globalExcludes;
87 > //   isError;
88  
89 <  setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &isError );
89 >  setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl,
90 >                  &nGlobalExcludes, globalExcludes, &isError );
91  
92    if( isError ){
93  

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