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root/group/trunk/OOPSE/utils/sysBuild.cpp
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Comparing trunk/OOPSE/utils/sysBuild.cpp (file contents):
Revision 501 by mmeineke, Tue Apr 15 21:20:35 2003 UTC vs.
Revision 502 by mmeineke, Tue Apr 15 21:47:54 2003 UTC

# Line 41 | Line 41 | int main( int argc, char* argv[]){
41  
42    MakeStamps* the_stamps = NULL;
43    Globals* the_globals = NULL;
44 <  MoleculeStamp** the_components = NULL;
44 >  Component** the_components = NULL;
45    LinkedMolStamp* headStamp = NULL;
46    LinkedMolStamp* currStamp;
47  
48 –  if(
49 –  
48    // initialize all functions and variables
49  
50    initSimError();
# Line 61 | Line 59 | int main( int argc, char* argv[]){
59    bsInfo.componentsNmol = NULL;
60    bsInfo.compStamps = NULL;
61    bsInfo.havePressure = 0;
62 <  bsInfo.haveTauBarrostat = 0;
62 >  bsInfo.haveTauBarostat = 0;
63    bsInfo.haveTauThermostat = 0;
64    bsInfo.haveQmass = 0;
65  
# Line 129 | Line 127 | int main( int argc, char* argv[]){
127              if( headInc == NULL ){
128                headInc = new includeLinked;
129                headInc->next = NULL;
130 <              strcopy( headInc->name, argv[i] );
130 >              strcpy( headInc->name, argv[i] );
131              }
132              else{
133                prevInc = headInc;
134                currInc = headInc->next;
135                while( currInc != NULL ){
136                  prevInc = currInc;
137 <                currInc = previnc->next;
137 >                currInc = prevInc->next;
138                }
139                currInc = new includeLinked;
140                currInc->next = NULL;
141 <              strcopy( currInc->name, argv[i] );
141 >              strcpy( currInc->name, argv[i] );
142                prevInc->next = currInc;
143              }
144              
# Line 221 | Line 219 | int main( int argc, char* argv[]){
219    // open and parse the bass file.
220  
221    set_interface_stamps( the_stamps, the_globals );
222 <  yacc_BASS( info.in_name );  
222 >  yacc_BASS( in_name );  
223  
224    // set the easy ones first
225    bsInfo.targetTemp = the_globals->getTargetTemp();
# Line 254 | Line 252 | int main( int argc, char* argv[]){
252        bsInfo.haveTauThermostat = 1;;
253      }
254      else if (the_globals->haveQmass()){
255 <      bsinfo.Qmass = the_globals->getQmass();
255 >      bsInfo.Qmass = the_globals->getQmass();
256        bsInfo.haveQmass = 1;
257      }
258      else {
# Line 308 | Line 306 | int main( int argc, char* argv[]){
306      sprintf( painCave.errMsg,
307               "sysBuild Warning. Unrecognized Ensemble -> %s, "
308               "reverting to NVE for this simulation.\n",
309 <             ensemble );
309 >             bsInfo.ensemble );
310      painCave.isFatal = 0;
311      simError();
312      strcpy( bsInfo.ensemble, "NVE" );
# Line 371 | Line 369 | int main( int argc, char* argv[]){
369    if( the_globals->haveBox() ){
370      bsInfo.boxX = the_globals->getBox();
371      bsInfo.boxY = the_globals->getBox();
372 <    bsinfo.boxZ = the_globals->getBox();
372 >    bsInfo.boxZ = the_globals->getBox();
373    }
374    else if( the_globals->haveDensity() ){
375  
376      double vol;
377 <    vol = (double)tot_nmol / the_globals->getDensity();
377 >    vol = (double)bsInfo.totNmol / the_globals->getDensity();
378      bsInfo.boxX = pow( vol, ( 1.0 / 3.0 ) );
379 <    bsInfo.boxY = simnfo->box_x;
380 <    bsInfo.boxZ = simnfo->box_x;
379 >    bsInfo.boxY = bsInfo.boxX;
380 >    bsInfo.boxZ = bsInfo.boxY;
381    }
382    else{
383      if( !the_globals->haveBoxX() ){

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