--- trunk/OOPSE/libmdtools/NPTf.cpp 2003/11/07 17:09:48 857 +++ trunk/OOPSE/libmdtools/NPTf.cpp 2004/04/12 20:32:20 1097 @@ -1,5 +1,6 @@ #include +#include "MatVec3.h" #include "Atom.hpp" #include "SRI.hpp" #include "AbstractClasses.hpp" @@ -133,7 +134,7 @@ template void NPTf::getVelScaleA(double template void NPTf::getVelScaleA(double sc[3], double vel[3]) { - info->matVecMul3( vScale, vel, sc ); + matVecMul3( vScale, vel, sc ); } template void NPTf::getVelScaleB(double sc[3], int index ){ @@ -144,7 +145,7 @@ template void NPTf::getVelScaleB(double for (j = 0; j < 3; j++) myVel[j] = oldVel[3*index + j]; - info->matVecMul3( vScale, myVel, sc ); + matVecMul3( vScale, myVel, sc ); } template void NPTf::getPosScale(double pos[3], double COM[3], @@ -155,7 +156,7 @@ template void NPTf::getPosScale(double for(j=0; j<3; j++) rj[j] = ( oldPos[index*3+j] + pos[j]) / 2.0 - COM[j]; - info->matVecMul3( eta, rj, sc ); + matVecMul3( eta, rj, sc ); } template void NPTf::scaleSimBox( void ){ @@ -229,7 +230,7 @@ template void NPTf::scaleSimBox( void ) simError(); } else { info->getBoxM(hm); - info->matMul3(hm, scaleMat, hmnew); + matMul3(hm, scaleMat, hmnew); info->setBoxM(hmnew); } } @@ -265,9 +266,9 @@ template double NPTf::getConservedQuant thermostat_potential = fkBT* integralOfChidt / eConvert; - info->transposeMat3(eta, a); - info->matMul3(a, eta, b); - trEta = info->matTrace3(b); + transposeMat3(eta, a); + matMul3(a, eta, b); + trEta = matTrace3(b); barostat_kinetic = NkBT * tb2 * trEta / (2.0 * eConvert);