Commit fe312d9f authored by John Chodera (MSKCC)'s avatar John Chodera (MSKCC)
Browse files

Undid more erroneous changes.

parent 2668d4ba
...@@ -1004,7 +1004,6 @@ void ReferenceCalcCustomNonbondedForceKernel::initialize(const System& system, c ...@@ -1004,7 +1004,6 @@ void ReferenceCalcCustomNonbondedForceKernel::initialize(const System& system, c
for (int i = 0; i < force.getNumInteractionGroups(); i++) { for (int i = 0; i < force.getNumInteractionGroups(); i++) {
set<int> set1, set2; set<int> set1, set2;
printf("initializing interaction group %d\n", i); // DEBUG
force.getInteractionGroupParameters(i, set1, set2); force.getInteractionGroupParameters(i, set1, set2);
interactionGroups.push_back(make_pair(set1, set2)); interactionGroups.push_back(make_pair(set1, set2));
} }
......
...@@ -177,6 +177,7 @@ void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<Re ...@@ -177,6 +177,7 @@ void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<Re
} }
if (interactionGroups.size() > 0) { if (interactionGroups.size() > 0) {
// The user has specified interaction groups, so compute only the requested interactions. // The user has specified interaction groups, so compute only the requested interactions.
for (int group = 0; group < (int) interactionGroups.size(); group++) { for (int group = 0; group < (int) interactionGroups.size(); group++) {
const set<int>& set1 = interactionGroups[group].first; const set<int>& set1 = interactionGroups[group].first;
const set<int>& set2 = interactionGroups[group].second; const set<int>& set2 = interactionGroups[group].second;
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment