--- trunk/src/restraints/ThermoIntegrationForceManager.cpp 2005/03/10 16:27:16 420 +++ trunk/src/restraints/ThermoIntegrationForceManager.cpp 2005/03/11 00:43:19 431 @@ -42,6 +42,7 @@ #include #include "restraints/ThermoIntegrationForceManager.hpp" #include "integrators/Integrator.hpp" +#include "math/SquareMatrix3.hpp" #include "primitives/Molecule.hpp" #include "utils/simError.h" #include "utils/OOPSEConstant.hpp" @@ -91,8 +92,10 @@ namespace oopse { // build the scaling factor used to modulate the forces and torques factor_ = pow(tIntLambda_, tIntK_); - printf("%f is the factor\n",factor_); - + sprintf(painCave.errMsg,"%f is the factor\n",factor_); + painCave.isFatal = 0; + simError(); + } ThermoIntegrationForceManager::~ThermoIntegrationForceManager(){ @@ -107,6 +110,7 @@ namespace oopse { StuntDouble* integrableObject; Vector3d frc; Vector3d trq; + Mat3x3d tempTau; // perform the standard calcForces first ForceManager::calcForces(needPotential, needStress); @@ -140,7 +144,11 @@ namespace oopse { lrPot_ *= factor_; curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; - + // scale the pressure tensor + tempTau = curSnapshot->statData.getTau(); + tempTau *= factor_; + curSnapshot->statData.setTau(tempTau); + // do crystal restraint forces for thermodynamic integration if (simParam->getUseSolidThermInt()) {