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Commit c14b0b8e authored by Peter Eastman's avatar Peter Eastman
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Fixed bug in identifying shake clusters

parent 98771719
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Showing with 2 additions and 2 deletions
platforms/cuda/src/kernels/gpu.cpp
View file @ c14b0b8e
......@@ -1300,7 +1300,7 @@ void gpuSetConstraintParameters(gpuContext gpu, const vector<int>& atom1, const
for (map<int, ShakeCluster>::iterator iter = clusters.begin(); iter != clusters.end(); ++iter) {
ShakeCluster& cluster = iter->second;
if (cluster.valid) {
cluster.valid = !invalidForShake[cluster.centralID];
cluster.valid = !invalidForShake[cluster.centralID] && cluster.size == constraintCount[cluster.centralID];
for (int i = 0; i < cluster.size; i++)
if (invalidForShake[cluster.peripheralID[i]])
cluster.valid = false;
......
platforms/opencl/src/OpenCLIntegrationUtilities.cpp
View file @ c14b0b8e
......@@ -233,7 +233,7 @@ OpenCLIntegrationUtilities::OpenCLIntegrationUtilities(OpenCLContext& context, c
for (map<int, ShakeCluster>::iterator iter = clusters.begin(); iter != clusters.end(); ++iter) {
ShakeCluster& cluster = iter->second;
if (cluster.valid) {
cluster.valid = !invalidForShake[cluster.centralID];
cluster.valid = !invalidForShake[cluster.centralID] && cluster.size == constraintCount[cluster.centralID];
for (int i = 0; i < cluster.size; i++)
if (invalidForShake[cluster.peripheralID[i]])
cluster.valid = false;
......
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