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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 588 by gezelter, Thu Jul 10 17:10:56 2003 UTC vs.
Revision 590 by mmeineke, Thu Jul 10 22:15:53 2003 UTC

# Line 93 | Line 93 | void SimInfo::setBoxM( double theBox[3][3] ){
93      }
94    }
95  
96 <  setFortranBoxSize(FortranHmat, FortranHmatI, &orthoRhombic);
96 >  setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic);
97  
98    smallestBoxL = boxLx;
99    if (boxLy < smallestBoxL) smallestBoxL = boxLy;
# Line 163 | Line 163 | void SimInfo::calcHmatInv( void ) {
163   }
164  
165   void SimInfo::calcHmatInv( void ) {
166 <
166 >  
167 >  int i,j;
168    double smallDiag;
169    double tol;
170    double sanity[3][3];
# Line 173 | Line 174 | void SimInfo::calcHmatInv( void ) {
174    // Check the inverse to make sure it is sane:
175  
176    matMul3( Hmat, HmatInv, sanity );
176 –
177 –  cerr << "sanity => \n"
178 –       << sanity[0][0] << "\t" << sanity[0][1] << "\t" << sanity [0][2] << "\n"
179 –       << sanity[1][0] << "\t" << sanity[1][1] << "\t" << sanity [1][2] << "\n"
180 –       << sanity[2][0] << "\t" << sanity[2][1] << "\t" << sanity [2][2]
181 –       << "\n";
177      
178    // check to see if Hmat is orthorhombic
179    

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