Commit ff7f1035 authored by Peter Eastman's avatar Peter Eastman
Browse files

The test for identical exceptions between nonbonded forces is order insensitive

parent 1de2e2a0
......@@ -108,8 +108,10 @@ void CudaNonbondedUtilities::requestExclusions(const vector<vector<int> >& exclu
for (int i = 0; i < (int) exclusionList.size() && sameExclusions; i++) {
if (exclusionList[i].size() != atomExclusions[i].size())
sameExclusions = false;
set<int> expectedExclusions;
expectedExclusions.insert(atomExclusions[i].begin(), atomExclusions[i].end());
for (int j = 0; j < (int) exclusionList[i].size(); j++)
if (exclusionList[i][j] != atomExclusions[i][j])
if (expectedExclusions.find(exclusionList[i][j]) == expectedExclusions.end())
sameExclusions = false;
}
if (!sameExclusions)
......
......@@ -133,8 +133,10 @@ void OpenCLNonbondedUtilities::requestExclusions(const vector<vector<int> >& exc
for (int i = 0; i < (int) exclusionList.size() && sameExclusions; i++) {
if (exclusionList[i].size() != atomExclusions[i].size())
sameExclusions = false;
set<int> expectedExclusions;
expectedExclusions.insert(atomExclusions[i].begin(), atomExclusions[i].end());
for (int j = 0; j < (int) exclusionList[i].size(); j++)
if (exclusionList[i][j] != atomExclusions[i][j])
if (expectedExclusions.find(exclusionList[i][j]) == expectedExclusions.end())
sameExclusions = false;
}
if (!sameExclusions)
......
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