--- trunk/OOPSE/libmdtools/NPTf.cpp 2003/07/10 17:10:56 588 +++ trunk/OOPSE/libmdtools/NPTf.cpp 2003/07/10 22:15:53 590 @@ -26,7 +26,7 @@ NPTf::NPTf ( SimInfo *theInfo, ForceFields* the_ff): chi = 0.0; for(i = 0; i < 3; i++) - for (j = 0; j < 3; j_++) + for (j = 0; j < 3; j++) eta[i][j] = 0.0; have_tau_thermostat = 0; @@ -94,7 +94,7 @@ void NPTf::moveA() { vi[1] += dt2 * ((frc[atomIndex+1]/atoms[i]->getMass())*eConvert - sc[1]); vi[2] += dt2 * ((frc[atomIndex+2]/atoms[i]->getMass())*eConvert - sc[2]); - vel[atomIndex] = vi[0] + vel[atomIndex] = vi[0]; vel[atomIndex+1] = vi[1]; vel[atomIndex+2] = vi[2]; @@ -108,7 +108,7 @@ void NPTf::moveA() { info->matVecMul3( eta, ri, sc ); - pos[atomIndex] += dt * (vel[atomIndex] + sc[0]); + pos[atomIndex] += dt * (vel[atomIndex] + sc[0]); pos[atomIndex+1] += dt * (vel[atomIndex+1] + sc[1]); pos[atomIndex+2] += dt * (vel[atomIndex+2] + sc[2]); @@ -252,7 +252,7 @@ void NPTf::moveB( void ){ vi[1] += dt2 * ((frc[atomIndex+1]/atoms[i]->getMass())*eConvert - sc[1]); vi[2] += dt2 * ((frc[atomIndex+2]/atoms[i]->getMass())*eConvert - sc[2]); - vel[atomIndex] = vi[0] + vel[atomIndex] = vi[0]; vel[atomIndex+1] = vi[1]; vel[atomIndex+2] = vi[2];