Changeset 1684 for branches/newmole/source
- Timestamp:
- 12/16/07 11:53:30 (11 months ago)
- Location:
- branches/newmole/source
- Files:
-
- 4 modified
-
mole.h (modified) (1 diff)
-
mole_newton_step.cpp (modified) (8 diffs)
-
mole_priv.h (modified) (1 diff)
-
mole_reactions.cpp (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
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branches/newmole/source/mole.h
r1676 r1684 239 239 extern struct molecule **COmole; 240 240 241 242 241 extern struct molecule *findspecies(const char buf[]); 243 242 -
branches/newmole/source/mole_newton_step.cpp
r1682 r1684 204 204 for(i=0;i<mole.num_calc;i++) 205 205 { 206 ASSERT(COmole[i]->index == i); 206 207 sum = 0.; 207 208 for (ion=0;ion<N_MOLE_ION;ion++) … … 209 210 if (element_list[nelem]->ipMl[ion] != -1) 210 211 { 211 sum += fion[nelem][ion]*c[element_list[nelem]->ipMl[ion]][ COmole[i]->index];212 c[element_list[nelem]->ipMl[ion]][ COmole[i]->index] = 0.;212 sum += fion[nelem][ion]*c[element_list[nelem]->ipMl[ion]][i]; 213 c[element_list[nelem]->ipMl[ion]][i] = 0.; 213 214 } 214 215 } 215 c[element_list[nelem]->ipMl[0]][ COmole[i]->index] = sum;216 c[element_list[nelem]->ipMl[0]][i] = sum; 216 217 } 217 218 } … … 223 224 for(i=0;i<mole.num_calc;i++) 224 225 { 226 ASSERT(COmole[i]->index == i); 225 227 sum = 0.0; 226 228 for (ion=0;ion<N_MOLE_ION;ion++) … … 228 230 if (element_list[nelem]->ipMl[ion] != -1) 229 231 { 230 sum += c[ COmole[i]->index][element_list[nelem]->ipMl[ion]];231 c[ COmole[i]->index][element_list[nelem]->ipMl[ion]] = 0.;232 sum += c[i][element_list[nelem]->ipMl[ion]]; 233 c[i][element_list[nelem]->ipMl[ion]] = 0.; 232 234 } 233 235 } 234 c[ COmole[i]->index][element_list[nelem]->ipMl[0]] = sum;236 c[i][element_list[nelem]->ipMl[0]] = sum; 235 237 } 236 238 } … … 275 277 for(i=0;i<mole.num_calc;i++) 276 278 { 277 c[COmole[i]->index][element_list[nelem]->ipMl[0]] = 278 COmole[i]->nElem[nelem]*scale; 279 c[i][element_list[nelem]->ipMl[0]] = COmole[i]->nElem[nelem]*scale; 279 280 } 280 281 } … … 326 327 for( j=0; j < mole.num_calc; j++ ) 327 328 { 328 fprintf( ioQQQ, "%10.2e", c[ COmole[j]->index][COmole[i]->index] );329 } 330 fprintf( ioQQQ, "%10.2e", b[ COmole[i]->index] );329 fprintf( ioQQQ, "%10.2e", c[j][i] ); 330 } 331 fprintf( ioQQQ, "%10.2e", b[i] ); 331 332 fprintf( ioQQQ, "\n" ); 332 333 } … … 723 724 { 724 725 if (c) 725 c[ COmole[i]->index][COmole[i]->index] -= dynamics.Rate;726 727 b[ COmole[i]->index] -= COmole[i]->hevmol*dynamics.Rate;726 c[i][i] -= dynamics.Rate; 727 728 b[i] -= COmole[i]->hevmol*dynamics.Rate; 728 729 729 730 if (COmole[i]->n_nuclei != 1 || COmole[i]->nElec < 0) 730 731 { 731 b[ COmole[i]->index] += dynamics.molecules[i]*dynamics.Rate;732 b[i] += dynamics.molecules[i]*dynamics.Rate; 732 733 } 733 734 else if (COmole[i]->nElec == 0) … … 743 744 source -= dense.xIonDense[nelem][ion]*dynamics.Rate; 744 745 } 745 b[ COmole[i]->index] += source;746 b[i] += source; 746 747 } 747 748 } -
branches/newmole/source/mole_priv.h
r1683 r1684 36 36 int udfastate; 37 37 int source; 38 bool lgIndep;39 38 }; 40 39 -
branches/newmole/source/mole_reactions.cpp
r1683 r1684 460 460 rate->rk = 0.0; 461 461 rate->source = source; 462 rate->lgIndep = true;463 462 for (i=0;i<MAXREACTANTS;i++) 464 463 {
