--- trunk/src/UseTheForce/ForceField.cpp 2008/10/07 17:12:48 1302 +++ trunk/src/UseTheForce/ForceField.cpp 2008/10/13 21:35:22 1303 @@ -348,7 +348,7 @@ namespace oopse { keys.push_back(at4); //try exact match first - InversionType* inversionType = inversionTypeCont_.find(keys); + InversionType* inversionType = inversionTypeCont_.permutedFindSkippingFirstElement(keys); if (inversionType) { return inversionType; } else { @@ -410,7 +410,7 @@ namespace oopse { myKeys.push_back((*k)->getName()); myKeys.push_back((*l)->getName()); - InversionType* inversionType = inversionTypeCont_.find(myKeys); + InversionType* inversionType = inversionTypeCont_.permutedFindSkippingFirstElement(myKeys); if (inversionType) { foundInversions.push_back( make_tuple3(Iscore, JKLscore, myKeys) ); } @@ -429,7 +429,7 @@ namespace oopse { int jklscore = foundInversions[0].second; std::vector theKeys = foundInversions[0].third; - InversionType* bestType = inversionTypeCont_.find(theKeys); + InversionType* bestType = inversionTypeCont_.permutedFindSkippingFirstElement(theKeys); return bestType; } else { //if no exact match found, try wild card match