[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/Thermo.cpp

Comparing trunk/OOPSE/libmdtools/Thermo.cpp (file contents):
Revision 708 by tim, Wed Aug 20 22:23:34 2003 UTC vs.
Revision 755 by mmeineke, Tue Sep 9 20:35:25 2003 UTC

+  return pressure;
-+
+double Thermo::getPressureX() {
-+
+  // Relies on the calculation of the full molecular pressure tensor
-+
-+
+  const double p_convert = 1.63882576e8;
-+
+  double press[3][3];
-+
+  double pressureX;
-+
-+
+  this->getPressureTensor(press);
-+
-+
+  pressureX = p_convert * press[0][0];
-+
-+
+  return pressureX;
-+
+}
-+
-+
+double Thermo::getPressureY() {
-+
-+
+  // Relies on the calculation of the full molecular pressure tensor
-+
-+
+  const double p_convert = 1.63882576e8;
-+
+  double press[3][3];
-+
+  double pressureY;
-+
-+
+  this->getPressureTensor(press);
-+
-+
+  pressureY = p_convert * press[1][1];
-+
-+
+  return pressureY;
-+
+}
-+
-+
+double Thermo::getPressureZ() {
-+
-+
+  // Relies on the calculation of the full molecular pressure tensor
-+
-+
+  const double p_convert = 1.63882576e8;
-+
+  double press[3][3];
-+
+  double pressureZ;
-+
-+
+  this->getPressureTensor(press);
-+
-+
+  pressureZ = p_convert * press[2][2];
-+
-+
+  return pressureZ;
-+
+}
-+
-+
+void Thermo::getPressureTensor(double press[3][3]){
+  // returns pressure tensor in units amu*fs^-2*Ang^-1
+  // routine derived via viral theorem description in:

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