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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 1214 by gezelter, Tue Jun 1 18:42:58 2004 UTC vs.
Revision 1221 by chrisfen, Wed Jun 2 14:56:18 2004 UTC

# Line 191 | Line 191 | void SimInfo::calcHmatInv( void ) {
191  
192    if( oldOrtho != orthoRhombic ){
193      
194 <    if( orthoRhombic ){
194 >    if( orthoRhombic ) {
195        sprintf( painCave.errMsg,
196                 "OOPSE is switching from the default Non-Orthorhombic\n"
197                 "\tto the faster Orthorhombic periodic boundary computations.\n"
# Line 199 | Line 199 | void SimInfo::calcHmatInv( void ) {
199                 "\tNon-Orthorhombic computations, make the orthoBoxTolerance\n"
200                 "\tvariable ( currently set to %G ) smaller.\n",
201                 orthoTolerance);
202 +      painCave.severity = OOPSE_INFO;
203        simError();
204      }
205      else {
# Line 210 | Line 211 | void SimInfo::calcHmatInv( void ) {
211                 "\tthe Orthorhombic computations, make the orthoBoxTolerance\n"
212                 "\tvariable ( currently set to %G ) larger.\n",
213                 orthoTolerance);
214 +      painCave.severity = OOPSE_WARNING;
215        simError();
216      }
217    }
# Line 459 | Line 461 | void SimInfo::refreshSim(){
461    //Most of the compilers will organize the memory of vector continuously
462    setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl,
463                    &nGlobalExcludes, globalExcludes, molMembershipArray,
464 <                  &mfact[0], &ngroup, &FglobalGroupMembership[0], &isError);
465 <  
464 >                  &mfact[0], &ngroup, &FglobalGroupMembership[0], &isError);
465 >
466    if( isError ){
467      
468      sprintf( painCave.errMsg,
469               "There was an error setting the simulation information in fortran.\n" );
470      painCave.isFatal = 1;
471 +    painCave.severity = OOPSE_ERROR;
472      simError();
473    }
474    
# Line 516 | Line 519 | void SimInfo::checkCutOffs( void ){
519                 Hmat[0][0], Hmat[0][1], Hmat[0][2],
520                 Hmat[1][0], Hmat[1][1], Hmat[1][2],
521                 Hmat[2][0], Hmat[2][1], Hmat[2][2]);
522 +      painCave.severity = OOPSE_ERROR;
523        painCave.isFatal = 1;
524        simError();
525      }    
# Line 524 | Line 528 | void SimInfo::checkCutOffs( void ){
528      sprintf( painCave.errMsg,
529               "Trying to check cutoffs without a box.\n"
530               "\tOOPSE should have better programmers than that.\n" );
531 +    painCave.severity = OOPSE_ERROR;
532      painCave.isFatal = 1;
533      simError();      
534    }
# Line 596 | Line 601 | void SimInfo::getFortranGroupArrays(SimInfo* info,
601   #endif
602    for (int i = 0; i < numAtom; i++)
603      FglobalGroupMembership.push_back(globalGroupMembership[i] + 1);
604 +  
605  
606    myMols = info->molecules;
607    numMol = info->n_mol;

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