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Comparing branches/new-templateless/OOPSE/libmdtools/NPT.cpp (file contents):
Revision 849 by mmeineke, Fri Oct 31 21:06:47 2003 UTC vs.
Revision 852 by mmeineke, Thu Nov 6 18:20:47 2003 UTC

# Line 1 | Line 1
1 + #include <stdlib.h>
2   #include <math.h>
3 +
4   #include "Atom.hpp"
5   #include "SRI.hpp"
6   #include "AbstractClasses.hpp"
# Line 28 | Line 30 | NPT::NPT ( SimInfo *theInfo, ForceFields* the_ff):
30    Integrator( theInfo, the_ff )
31   {
32    GenericData* data;
31 –  DoubleData * chiValue;
32 –  DoubleData * integralOfChidtValue;
33    
34 –  chiValue = NULL;
35 –  integralOfChidtValue = NULL;
36 –  
34    chi = 0.0;
35    integralOfChidt = 0.0;
36    have_tau_thermostat = 0;
# Line 46 | Line 43 | NPT::NPT ( SimInfo *theInfo, ForceFields* the_ff):
43  
44    // retrieve chi and integralOfChidt from simInfo
45    data = info->getProperty(CHIVALUE_ID);
46 <  if(data){
47 <    chiValue = dynamic_cast<DoubleData*>(data);
46 >  if(data != NULL ){
47 >    chi = data->getDval();
48    }
49  
50    data = info->getProperty(INTEGRALOFCHIDT_ID);
51 <  if(data){
52 <    integralOfChidtValue = dynamic_cast<DoubleData*>(data);
56 <  }
57 <
58 <  // chi and integralOfChidt should appear by pair
59 <  if(chiValue && integralOfChidtValue){
60 <    chi = chiValue->getData();
61 <    integralOfChidt = integralOfChidtValue->getData();
51 >  if(data != NULL ){
52 >    integralOfChidt = data->getDval();
53    }
54  
55    oldPos = new double[3*nAtoms];
# Line 90 | Line 81 | void NPT::moveA() {
81    double COM[3];
82  
83    instaTemp = tStats->getTemperature();
84 +
85    tStats->getPressureTensor( press );
86    instaPress = p_convert * (press[0][0] + press[1][1] + press[2][2]) / 3.0;
87 +
88    instaVol = tStats->getVolume();
89  
90    tStats->getCOM(COM);
# Line 186 | Line 179 | void NPT::moveB( void ){
179    int i, j, k;
180    DirectionalAtom* dAtom;
181    double Tb[3], ji[3], sc[3];
182 <  double vel[3], frc[3];
182 >  double vel[3], frc[3], qVel[3];
183    double mass;
184  
185    // Set things up for the iteration:
# Line 216 | Line 209 | void NPT::moveB( void ){
209  
210    for (k=0; k < 4; k++) {
211  
212 +    atoms[0]->getVel(vel);
213 +
214      instaTemp = tStats->getTemperature();
215 +    
216      instaPress = tStats->getPressure();
217  
218      // evolve chi another half step using the temperature at t + dt/2
# Line 233 | Line 229 | void NPT::moveB( void ){
229  
230        getVelScaleB( sc, i );
231  
232 +      for(j=0;j<3;j++)
233 +        qVel[j] = vel[j];
234 +
235        // velocity half step
236        for (j=0; j < 3; j++)
237          vel[j] = oldVel[3*i+j] + dt2 * ((frc[j] / mass ) * eConvert - sc[j]);
# Line 274 | Line 273 | void NPT::evolveChiA() {
273   }
274  
275   void NPT::evolveChiA() {
276 +
277    chi += dt2 * ( instaTemp / targetTemp - 1.0) / tt2;
278    oldChi = chi;
279   }

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