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root/group/trunk/OOPSE/libmdtools/Thermo.cpp
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Comparing trunk/OOPSE/libmdtools/Thermo.cpp (file contents):
Revision 483 by gezelter, Wed Apr 9 04:06:43 2003 UTC vs.
Revision 582 by mmeineke, Wed Jul 9 15:33:46 2003 UTC

# Line 134 | Line 134 | double Thermo::getPressure() {
134    return temperature;
135   }
136  
137 + double Thermo::getEnthalpy() {
138 +
139 +  const double e_convert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2
140 +  double u, p, v;
141 +  double press[9];
142 +
143 +  u = this->getTotalE();
144 +
145 +  this->getPressureTensor(press);
146 +  p = (press[0] + press[4] + press[8]) / 3.0;
147 +
148 +  v = this->getVolume();
149 +
150 +  return (u + (p*v)/e_convert);
151 + }
152 +
153 + double Thermo::getVolume() {
154 +
155 +  return entry_plug->boxVol;
156 + }
157 +
158   double Thermo::getPressure() {
159 <  // returns the pressure in units of atm
159 >
160    // Relies on the calculation of the full molecular pressure tensor
161    
162    const double p_convert = 1.63882576e8;
# Line 161 | Line 182 | void Thermo::getPressureTensor(double press[9]){
182    double vcom[3];
183    double p_local[9], p_global[9];
184    double theBox[3];
185 <  double* tau;
185 >  //double* tau;
186    int i, nMols;
187    Molecule* molecules;
188  
189    nMols = entry_plug->n_mol;
190    molecules = entry_plug->molecules;
191 <  tau = entry_plug->tau;
191 >  //tau = entry_plug->tau;
192  
193    // use velocities of molecular centers of mass and molecular masses:
194    for (i=0; i < 9; i++) {    
# Line 199 | Line 220 | void Thermo::getPressureTensor(double press[9]){
220    }
221   #endif // is_mpi
222  
223 <  entry_plug->getBox(theBox);
223 >  volume = entry_plug->boxVol;
224  
204  volume = theBox[0] * theBox[1] * theBox[2];
205
225    for(i=0; i<9; i++) {
226 <    press[i] = (p_global[i] - tau[i]*e_convert) / volume;
226 >    press[i] = (p_global[i] - entry_plug->tau[i]*e_convert) / volume;
227    }
228   }
229  

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