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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 1218 by gezelter, Wed Jun 2 14:21:54 2004 UTC vs.
Revision 1234 by tim, Fri Jun 4 03:15:31 2004 UTC

# Line 14 | Line 14 | using namespace std;
14  
15   #include "MatVec3.h"
16  
17 + #include "ConstraintManager.hpp"
18 +
19   #ifdef IS_MPI
20   #include "mpiSimulation.hpp"
21   #endif
# Line 76 | Line 78 | SimInfo::SimInfo(){
78  
79    ngroup = 0;
80  
81 +  consMan = NULL;
82 +  
83    wrapMeSimInfo( this );
84   }
85  
# Line 88 | Line 92 | SimInfo::~SimInfo(){
92    
93    for(i = properties.begin(); i != properties.end(); i++)
94      delete (*i).second;
95 <  
95 >
96 >  if (!consMan)
97 >    delete consMan;  
98   }
99  
100   void SimInfo::setBox(double newBox[3]) {
# Line 193 | Line 199 | void SimInfo::calcHmatInv( void ) {
199      
200      if( orthoRhombic ) {
201        sprintf( painCave.errMsg,
202 <               "\n\tOOPSE is switching from the default Non-Orthorhombic\n"
202 >               "OOPSE is switching from the default Non-Orthorhombic\n"
203                 "\tto the faster Orthorhombic periodic boundary computations.\n"
204                 "\tThis is usually a good thing, but if you wan't the\n"
205                 "\tNon-Orthorhombic computations, make the orthoBoxTolerance\n"
# Line 204 | Line 210 | void SimInfo::calcHmatInv( void ) {
210      }
211      else {
212        sprintf( painCave.errMsg,
213 <               "\n\tOOPSE is switching from the faster Orthorhombic to the more\n"
213 >               "OOPSE is switching from the faster Orthorhombic to the more\n"
214                 "\tflexible Non-Orthorhombic periodic boundary computations.\n"
215                 "\tThis is usually because the box has deformed under\n"
216                 "\tNPTf integration. If you wan't to live on the edge with\n"
# Line 468 | Line 474 | void SimInfo::refreshSim(){
474      sprintf( painCave.errMsg,
475               "There was an error setting the simulation information in fortran.\n" );
476      painCave.isFatal = 1;
477 +    painCave.severity = OOPSE_ERROR;
478      simError();
479    }
480    
# Line 506 | Line 513 | void SimInfo::checkCutOffs( void ){
513      
514      if( rCut > maxCutoff ){
515        sprintf( painCave.errMsg,
516 <               "\n\tcutoffRadius is too large for the current periodic box.\n"
516 >               "cutoffRadius is too large for the current periodic box.\n"
517                 "\tCurrent Value of cutoffRadius = %G at time %G\n "
518                 "\tThis is larger than half of at least one of the\n"
519                 "\tperiodic box vectors.  Right now, the Box matrix is:\n"
# Line 525 | Line 532 | void SimInfo::checkCutOffs( void ){
532    } else {
533      // initialize this stuff before using it, OK?
534      sprintf( painCave.errMsg,
535 <             "\n\tTrying to check cutoffs without a box.\n"
535 >             "Trying to check cutoffs without a box.\n"
536               "\tOOPSE should have better programmers than that.\n" );
537      painCave.severity = OOPSE_ERROR;
538      painCave.isFatal = 1;

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