--- branches/development/src/parallel/ForceMatrixDecomposition.cpp 2012/06/22 20:01:37 1761 +++ trunk/src/parallel/ForceMatrixDecomposition.cpp 2012/08/22 02:28:28 1782 @@ -310,7 +310,6 @@ namespace OpenMD { RealType tol = 1e-6; largestRcut_ = 0.0; - RealType rc; int atid; set atypes = info_->getSimulatedAtomTypes(); @@ -395,7 +394,7 @@ namespace OpenMD { } bool gTypeFound = false; - for (int gt = 0; gt < gTypeCutoffs.size(); gt++) { + for (unsigned int gt = 0; gt < gTypeCutoffs.size(); gt++) { if (abs(groupCutoff[cg1] - gTypeCutoffs[gt]) < tol) { groupToGtype[cg1] = gt; gTypeFound = true; @@ -420,8 +419,8 @@ namespace OpenMD { RealType tradRcut = groupMax; - for (int i = 0; i < gTypeCutoffs.size(); i++) { - for (int j = 0; j < gTypeCutoffs.size(); j++) { + for (unsigned int i = 0; i < gTypeCutoffs.size(); i++) { + for (unsigned int j = 0; j < gTypeCutoffs.size(); j++) { RealType thisRcut; switch(cutoffPolicy_) { case TRADITIONAL: @@ -477,7 +476,7 @@ namespace OpenMD { } int ForceMatrixDecomposition::getTopologicalDistance(int atom1, int atom2) { - for (int j = 0; j < toposForAtom[atom1].size(); j++) { + for (unsigned int j = 0; j < toposForAtom[atom1].size(); j++) { if (toposForAtom[atom1][j] == atom2) return topoDist[atom1][j]; } @@ -1340,6 +1339,10 @@ namespace OpenMD { for (int j = 0; j < 3; j++) { scaled[j] -= roundMe(scaled[j]); scaled[j] += 0.5; + // Handle the special case when an object is exactly on the + // boundary (a scaled coordinate of 1.0 is the same as + // scaled coordinate of 0.0) + if (scaled[j] >= 1.0) scaled[j] -= 1.0; } // find xyz-indices of cell that cutoffGroup is in. @@ -1364,6 +1367,10 @@ namespace OpenMD { for (int j = 0; j < 3; j++) { scaled[j] -= roundMe(scaled[j]); scaled[j] += 0.5; + // Handle the special case when an object is exactly on the + // boundary (a scaled coordinate of 1.0 is the same as + // scaled coordinate of 0.0) + if (scaled[j] >= 1.0) scaled[j] -= 1.0; } // find xyz-indices of cell that cutoffGroup is in. @@ -1390,6 +1397,10 @@ namespace OpenMD { for (int j = 0; j < 3; j++) { scaled[j] -= roundMe(scaled[j]); scaled[j] += 0.5; + // Handle the special case when an object is exactly on the + // boundary (a scaled coordinate of 1.0 is the same as + // scaled coordinate of 0.0) + if (scaled[j] >= 1.0) scaled[j] -= 1.0; } // find xyz-indices of cell that cutoffGroup is in.