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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 853 by mmeineke, Thu Nov 6 19:11:38 2003 UTC vs.
Revision 855 by mmeineke, Thu Nov 6 22:01:37 2003 UTC

# Line 49 | Line 49 | SimInfo::SimInfo(){
49    boxIsInit = 0;
50    
51    resetTime = 1e99;
52 –  
52  
53 +  orthoTolerance = 1E-6;
54 +  useInitXSstate = true;
55 +
56    usePBC = 0;
57    useLJ = 0;
58    useSticky = 0;
# Line 161 | Line 163 | void SimInfo::calcHmatInv( void ) {
163    smallDiag = fabs(Hmat[0][0]);
164    if(smallDiag > fabs(Hmat[1][1])) smallDiag = fabs(Hmat[1][1]);
165    if(smallDiag > fabs(Hmat[2][2])) smallDiag = fabs(Hmat[2][2]);
166 <  tol = smallDiag * 1E-6;
166 >  tol = smallDiag * orthoTolerance;
167  
168    orthoRhombic = 1;
169    
# Line 180 | Line 182 | void SimInfo::calcHmatInv( void ) {
182      if( orthoRhombic ){
183        sprintf( painCave.errMsg,
184                 "Hmat is switching from Non-Orthorhombic to OrthoRhombic\n"
185 <               "       If this is a bad thing change the ortho tolerance in SimInfo.\n" );
185 >               "       If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n",
186 >               orthoTolerance);
187        simError();
188      }
189      else {
190        sprintf( painCave.errMsg,
191                 "Hmat is switching from Orthorhombic to Non-OrthoRhombic\n"
192 <               "       If this is a bad thing change the ortho tolerance in SimInfo.\n" );
192 >               "       If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n",
193 >               orthoTolerance);
194        simError();
195      }
196    }

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