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root/OpenMD/trunk/src/parallel/ForceMatrixDecomposition.cpp
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Comparing branches/development/src/parallel/ForceMatrixDecomposition.cpp (file contents):
Revision 1761 by gezelter, Fri Jun 22 20:01:37 2012 UTC vs.
Revision 1772 by gezelter, Tue Jul 31 14:00:05 2012 UTC

# Line 310 | Line 310 | namespace OpenMD {
310      
311      RealType tol = 1e-6;
312      largestRcut_ = 0.0;
313 –    RealType rc;
313      int atid;
314      set<AtomType*> atypes = info_->getSimulatedAtomTypes();
315      
# Line 395 | Line 394 | namespace OpenMD {
394        }
395        
396        bool gTypeFound = false;
397 <      for (int gt = 0; gt < gTypeCutoffs.size(); gt++) {
397 >      for (unsigned int gt = 0; gt < gTypeCutoffs.size(); gt++) {
398          if (abs(groupCutoff[cg1] - gTypeCutoffs[gt]) < tol) {
399            groupToGtype[cg1] = gt;
400            gTypeFound = true;
# Line 420 | Line 419 | namespace OpenMD {
419      
420      RealType tradRcut = groupMax;
421  
422 <    for (int i = 0; i < gTypeCutoffs.size();  i++) {
423 <      for (int j = 0; j < gTypeCutoffs.size();  j++) {      
422 >    for (unsigned int i = 0; i < gTypeCutoffs.size();  i++) {
423 >      for (unsigned int j = 0; j < gTypeCutoffs.size();  j++) {      
424          RealType thisRcut;
425          switch(cutoffPolicy_) {
426          case TRADITIONAL:
# Line 477 | Line 476 | namespace OpenMD {
476    }
477  
478    int ForceMatrixDecomposition::getTopologicalDistance(int atom1, int atom2) {
479 <    for (int j = 0; j < toposForAtom[atom1].size(); j++) {
479 >    for (unsigned int j = 0; j < toposForAtom[atom1].size(); j++) {
480        if (toposForAtom[atom1][j] == atom2)
481          return topoDist[atom1][j];
482      }
# Line 1340 | Line 1339 | namespace OpenMD {
1339          for (int j = 0; j < 3; j++) {
1340            scaled[j] -= roundMe(scaled[j]);
1341            scaled[j] += 0.5;
1342 +          // Handle the special case when an object is exactly on the
1343 +          // boundary (a scaled coordinate of 1.0 is the same as
1344 +          // scaled coordinate of 0.0)
1345 +          if (scaled[j] >= 1.0) scaled[j] -= 1.0;
1346          }
1347          
1348          // find xyz-indices of cell that cutoffGroup is in.
# Line 1364 | Line 1367 | namespace OpenMD {
1367          for (int j = 0; j < 3; j++) {
1368            scaled[j] -= roundMe(scaled[j]);
1369            scaled[j] += 0.5;
1370 +          // Handle the special case when an object is exactly on the
1371 +          // boundary (a scaled coordinate of 1.0 is the same as
1372 +          // scaled coordinate of 0.0)
1373 +          if (scaled[j] >= 1.0) scaled[j] -= 1.0;
1374          }
1375          
1376          // find xyz-indices of cell that cutoffGroup is in.
# Line 1390 | Line 1397 | namespace OpenMD {
1397          for (int j = 0; j < 3; j++) {
1398            scaled[j] -= roundMe(scaled[j]);
1399            scaled[j] += 0.5;
1400 +          // Handle the special case when an object is exactly on the
1401 +          // boundary (a scaled coordinate of 1.0 is the same as
1402 +          // scaled coordinate of 0.0)
1403 +          if (scaled[j] >= 1.0) scaled[j] -= 1.0;
1404          }
1405          
1406          // find xyz-indices of cell that cutoffGroup is in.

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