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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 221 by chuckv, Thu Jan 2 20:14:08 2003 UTC vs.
Revision 223 by chuckv, Fri Jan 3 22:04:50 2003 UTC

# Line 6 | Line 6
6   #include "LRI.hpp"
7   #include "Integrator.hpp"
8  
9 + #define BASE_SEED 123456789
10  
11 + Thermo::Thermo( SimInfo* the_entry_plug ) {
12 +  entry_plug = the_entry_plug;
13 +  baseSeed = BASE_SEED;
14 +  gaussStream = new gaussianSPRNG( baseSeed );
15 + }
16 +
17 + Thermo::~Thermo(){
18 +  delete gaussStream;
19 + }
20 +
21   double Thermo::getKinetic(){
22  
23    const double e_convert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2
# Line 186 | Line 197 | void Thermo::velocitize() {
197   #endif
198  
199   #ifdef USE_SPRNG
200 <    vx = vbar * entry_plug->gaussStream->getGaussian();
201 <    vy = vbar * entry_plug->gaussStream->getGaussian();
202 <    vz = vbar * entry_plug->gaussStream->getGaussian();
200 >    vx = vbar * gaussStream->getGaussian();
201 >    vy = vbar * gaussStream->getGaussian();
202 >    vz = vbar * gaussStream->getGaussian();
203   #endif
204  
205      atoms[vr]->set_vx( vx );
# Line 261 | Line 272 | void Thermo::velocitize() {
272   #endif
273   #ifdef USE_SPRNG
274          vbar = sqrt( 2.0 * kebar * dAtom->getIxx() );
275 <        jx = vbar * entry_plug->gaussStream->getGaussian();
275 >        jx = vbar * gaussStream->getGaussian();
276  
277          vbar = sqrt( 2.0 * kebar * dAtom->getIyy() );
278 <        jy = vbar * entry_plug->gaussStream->getGaussian();
278 >        jy = vbar * gaussStream->getGaussian();
279  
280          vbar = sqrt( 2.0 * kebar * dAtom->getIzz() );
281 <        jz = vbar * entry_plug->gaussStream->getGaussian();
281 >        jz = vbar * gaussStream->getGaussian();
282   #endif
283          
284          dAtom->setJx( jx );

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