--- trunk/OOPSE/libmdtools/SimInfo.cpp 2003/07/10 17:10:56 588 +++ trunk/OOPSE/libmdtools/SimInfo.cpp 2003/07/10 22:15:53 590 @@ -93,7 +93,7 @@ void SimInfo::setBoxM( double theBox[3][3] ){ } } - setFortranBoxSize(FortranHmat, FortranHmatI, &orthoRhombic); + setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic); smallestBoxL = boxLx; if (boxLy < smallestBoxL) smallestBoxL = boxLy; @@ -163,7 +163,8 @@ void SimInfo::calcHmatInv( void ) { } void SimInfo::calcHmatInv( void ) { - + + int i,j; double smallDiag; double tol; double sanity[3][3]; @@ -173,12 +174,6 @@ void SimInfo::calcHmatInv( void ) { // Check the inverse to make sure it is sane: matMul3( Hmat, HmatInv, sanity ); - - cerr << "sanity => \n" - << sanity[0][0] << "\t" << sanity[0][1] << "\t" << sanity [0][2] << "\n" - << sanity[1][0] << "\t" << sanity[1][1] << "\t" << sanity [1][2] << "\n" - << sanity[2][0] << "\t" << sanity[2][1] << "\t" << sanity [2][2] - << "\n"; // check to see if Hmat is orthorhombic