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root/group/trunk/mdtools/md_code/Thermo.cpp
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Comparing trunk/mdtools/md_code/Thermo.cpp (file contents):
Revision 223 by chuckv, Fri Jan 3 22:04:50 2003 UTC vs.
Revision 253 by chuckv, Thu Jan 30 15:20:21 2003 UTC

# Line 1 | Line 1
1   #include <cmath>
2 + #include <iostream>
3 + using namespace std;
4 +
5 + #ifdef IS_MPI
6   #include <mpi++.h>
7 + #endif //is_mpi
8  
9   #include "Thermo.hpp"
10   #include "SRI.hpp"
# Line 10 | Line 15 | Thermo::Thermo( SimInfo* the_entry_plug ) {
15  
16   Thermo::Thermo( SimInfo* the_entry_plug ) {
17    entry_plug = the_entry_plug;
18 <  baseSeed = BASE_SEED;
18 >  int baseSeed = BASE_SEED;
19 >  
20 >  cerr << "creating thermo stream\n";
21    gaussStream = new gaussianSPRNG( baseSeed );
22 +  cerr << "created thermo stream\n";
23   }
24  
25   Thermo::~Thermo(){
# Line 62 | Line 70 | double Thermo::getKinetic(){
70   #ifdef IS_MPI
71    MPI_COMM_WORLD.Allreduce(&kinetic,&kinetic_global,1,MPI_DOUBLE,MPI_SUM);
72    kinetic = kinetic_global;
73 < #endif
73 > #endif //is_mpi
74  
75    kinetic = kinetic * 0.5 / e_convert;
76  
# Line 81 | Line 89 | double Thermo::getPotential(){
89  
90    potential = 0.0;
91    potential_global = 0.0;
92 <  potential += entry_plug->longRange->get_potential();;
92 >  potential += entry_plug->lrPot;
93  
94    // std::cerr << "long range potential: " << potential << "\n";
95    for( el=0; el<nSRI; el++ ){
# Line 93 | Line 101 | double Thermo::getPotential(){
101   #ifdef IS_MPI
102    MPI_COMM_WORLD.Allreduce(&potential,&potential_global,1,MPI_DOUBLE,MPI_SUM);
103    potential = potential_global;
104 < #endif
104 > #endif // is_mpi
105  
106    return potential;
107   }
# Line 178 | Line 186 | void Thermo::velocitize() {
186         single processor version of the code, but SPRNG should
187         still be preferred for consistency.
188      */
189 +
190   #ifdef IS_MPI
191   #error "SPRNG random number generator must be used for MPI"
192   #else
193   #warning "Using drand48 for random number generation"
194 < #endif  
194 > #endif  // is_mpi
195 >
196      x = drand48();
197      y = drand48();
198      vx = vbar * sqrt( -2.0 * log(x)) * cos(2 * M_PI * y);
# Line 194 | Line 204 | void Thermo::velocitize() {
204      x = drand48();
205      y = drand48();
206      vz = vbar * sqrt( -2.0 * log(x)) * cos(2 * M_PI * y);
197 – #endif
207  
208 + #endif // use_spring
209 +
210   #ifdef USE_SPRNG
211      vx = vbar * gaussStream->getGaussian();
212      vy = vbar * gaussStream->getGaussian();
213      vz = vbar * gaussStream->getGaussian();
214 < #endif
214 > #endif // use_spring
215  
216      atoms[vr]->set_vx( vx );
217      atoms[vr]->set_vy( vy );
# Line 249 | Line 260 | void Thermo::velocitize() {
260        if( atoms[i]->isDirectional() ){
261          
262          dAtom = (DirectionalAtom *)atoms[i];
263 +
264 + #ifndef USE_SPRNG
265 +
266   #ifdef IS_MPI
267   #error "SPRNG random number generator must be used for MPI"
268 < #else
268 > #else  // is_mpi
269   #warning "Using drand48 for random number generation"
270 < #endif  
270 > #endif   // is_MPI
271          
272          vbar = sqrt( 2.0 * kebar * dAtom->getIxx() );
273          x = drand48();
# Line 269 | Line 283 | void Thermo::velocitize() {
283          x = drand48();
284          y = drand48();
285          jz = vbar * sqrt( -2.0 * log(x)) * cos(2 * M_PI * y);
286 < #endif
287 < #ifdef USE_SPRNG
286 >
287 > #else //use_sprng
288 >
289          vbar = sqrt( 2.0 * kebar * dAtom->getIxx() );
290          jx = vbar * gaussStream->getGaussian();
291  
# Line 279 | Line 294 | void Thermo::velocitize() {
294  
295          vbar = sqrt( 2.0 * kebar * dAtom->getIzz() );
296          jz = vbar * gaussStream->getGaussian();
297 < #endif
297 > #endif //use_sprng
298          
299          dAtom->setJx( jx );
300          dAtom->setJy( jy );

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