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root/group/trunk/OOPSE/libmdtools/Thermo.cpp
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Comparing trunk/OOPSE/libmdtools/Thermo.cpp (file contents):
Revision 1131 by tim, Thu Apr 22 21:33:55 2004 UTC vs.
Revision 1192 by gezelter, Mon May 24 21:03:30 2004 UTC

# Line 17 | Line 17 | using namespace std;
17   #include "mpiSimulation.hpp"
18   #endif // is_mpi
19  
20 + inline double roundMe( double x ){
21 +          return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 );
22 + }
23 +
24   Thermo::Thermo( SimInfo* the_info ) {
25    info = the_info;
26    int baseSeed = the_info->getSeed();
# Line 228 | Line 232 | void Thermo::getPressureTensor(double press[3][3]){
232    
233      matVecMul3(info->Hmat, scaled, pcom);
234      
235 <    p_local[0] += molmass * (vcom[0] * vcom[0]) + fcom[0]*pcom[0]*eConvert;
236 <    p_local[1] += molmass * (vcom[0] * vcom[1]) + fcom[0]*pcom[1]*eConvert;
237 <    p_local[2] += molmass * (vcom[0] * vcom[2]) + fcom[0]*pcom[2]*eConvert;
238 <    p_local[3] += molmass * (vcom[1] * vcom[0]) + fcom[1]*pcom[0]*eConvert;
239 <    p_local[4] += molmass * (vcom[1] * vcom[1]) + fcom[1]*pcom[1]*eConvert;
240 <    p_local[5] += molmass * (vcom[1] * vcom[2]) + fcom[1]*pcom[2]*eConvert;
241 <    p_local[6] += molmass * (vcom[2] * vcom[0]) + fcom[2]*pcom[0]*eConvert;
242 <    p_local[7] += molmass * (vcom[2] * vcom[1]) + fcom[2]*pcom[1]*eConvert;
243 <    p_local[8] += molmass * (vcom[2] * vcom[2]) + fcom[2]*pcom[2]*eConvert;
235 >    p_local[0] += molmass * (vcom[0] * vcom[0]);
236 >    p_local[1] += molmass * (vcom[0] * vcom[1]);
237 >    p_local[2] += molmass * (vcom[0] * vcom[2]);
238 >    p_local[3] += molmass * (vcom[1] * vcom[0]);
239 >    p_local[4] += molmass * (vcom[1] * vcom[1]);
240 >    p_local[5] += molmass * (vcom[1] * vcom[2]);
241 >    p_local[6] += molmass * (vcom[2] * vcom[0]);
242 >    p_local[7] += molmass * (vcom[2] * vcom[1]);
243 >    p_local[8] += molmass * (vcom[2] * vcom[2]);
244      
245    }
246  
# Line 255 | Line 259 | void Thermo::getPressureTensor(double press[3][3]){
259    for(i = 0; i < 3; i++) {
260      for (j = 0; j < 3; j++) {
261        k = 3*i + j;
262 <      press[i][j] = p_global[k] /  volume;
259 <
262 >      press[i][j] = (p_global[k] + info->tau[k]*e_convert) / volume;
263      }
264    }
265   }
# Line 447 | Line 450 | void Thermo::removeCOMdrift() {
450          
451      info->integrableObjects[vd]->setVel( aVel );
452    }
453 < }
453 > }

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