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root/group/trunk/OOPSE/libmdtools/Thermo.cpp
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Comparing trunk/OOPSE/libmdtools/Thermo.cpp (file contents):
Revision 614 by mmeineke, Tue Jul 15 17:57:04 2003 UTC vs.
Revision 755 by mmeineke, Tue Sep 9 20:35:25 2003 UTC

# Line 16 | Line 16 | using namespace std;
16   #include "mpiSimulation.hpp"
17   #endif // is_mpi
18  
19 –
20 – #define BASE_SEED 123456789
21 –
19   Thermo::Thermo( SimInfo* the_info ) {
20    info = the_info;
21 <  int baseSeed = BASE_SEED;
21 >  int baseSeed = the_info->getSeed();
22    
23    gaussStream = new gaussianSPRNG( baseSeed );
24   }
# Line 167 | Line 164 | double Thermo::getPressure() {
164    pressure = p_convert * (press[0][0] + press[1][1] + press[2][2]) / 3.0;
165  
166    return pressure;
167 + }
168 +
169 + double Thermo::getPressureX() {
170 +
171 +  // Relies on the calculation of the full molecular pressure tensor
172 +  
173 +  const double p_convert = 1.63882576e8;
174 +  double press[3][3];
175 +  double pressureX;
176 +
177 +  this->getPressureTensor(press);
178 +
179 +  pressureX = p_convert * press[0][0];
180 +
181 +  return pressureX;
182 + }
183 +
184 + double Thermo::getPressureY() {
185 +
186 +  // Relies on the calculation of the full molecular pressure tensor
187 +  
188 +  const double p_convert = 1.63882576e8;
189 +  double press[3][3];
190 +  double pressureY;
191 +
192 +  this->getPressureTensor(press);
193 +
194 +  pressureY = p_convert * press[1][1];
195 +
196 +  return pressureY;
197   }
198  
199 + double Thermo::getPressureZ() {
200  
201 +  // Relies on the calculation of the full molecular pressure tensor
202 +  
203 +  const double p_convert = 1.63882576e8;
204 +  double press[3][3];
205 +  double pressureZ;
206 +
207 +  this->getPressureTensor(press);
208 +
209 +  pressureZ = p_convert * press[2][2];
210 +
211 +  return pressureZ;
212 + }
213 +
214 +
215   void Thermo::getPressureTensor(double press[3][3]){
216    // returns pressure tensor in units amu*fs^-2*Ang^-1
217    // routine derived via viral theorem description in:

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