--- trunk/src/brains/Thermo.cpp 2005/04/15 22:04:00 507 +++ trunk/src/brains/Thermo.cpp 2005/05/22 21:05:15 541 @@ -162,6 +162,23 @@ namespace oopse { return pressure; } + double Thermo::getPressure(int direction) { + + // Relies on the calculation of the full molecular pressure tensor + + + Mat3x3d tensor; + double pressure; + + tensor = getPressureTensor(); + + pressure = OOPSEConstant::pressureConvert * tensor(direction, direction); + + return pressure; + } + + + Mat3x3d Thermo::getPressureTensor() { // returns pressure tensor in units amu*fs^-2*Ang^-1 // routine derived via viral theorem description in: @@ -210,6 +227,12 @@ namespace oopse { stat[Stats::PRESSURE] = getPressure(); stat[Stats::VOLUME] = getVolume(); + Mat3x3d tensor =getPressureTensor(); + stat[Stats::PRESSURE_TENSOR_X] = tensor(0, 0); + stat[Stats::PRESSURE_TENSOR_Y] = tensor(1, 1); + stat[Stats::PRESSURE_TENSOR_Z] = tensor(2, 2); + + /**@todo need refactorying*/ //Conserved Quantity is set by integrator and time is set by setTime