--- trunk/src/UseTheForce/ForceField.cpp 2008/07/30 18:11:19 1282 +++ trunk/src/UseTheForce/ForceField.cpp 2008/10/13 21:35:22 1303 @@ -124,7 +124,6 @@ namespace oopse { myKeys.push_back((*i)->getName()); myKeys.push_back((*j)->getName()); - std::cerr << "looking for " << myKeys[0] << " " << myKeys[1] << "\n"; BondType* bondType = bondTypeCont_.find(myKeys); if (bondType) { foundBonds.push_back(std::make_pair(bondTypeScore, myKeys)); @@ -142,7 +141,6 @@ namespace oopse { int bestScore = foundBonds[0].first; std::vector theKeys = foundBonds[0].second; - std::cout << "best matching bond = " << theKeys[0] << "\t" << theKeys[1] << "\t(score = "<< bestScore << ")\n"; BondType* bestType = bondTypeCont_.find(theKeys); return bestType; @@ -226,9 +224,7 @@ namespace oopse { std::sort(foundBends.begin(), foundBends.end()); int jscore = foundBends[0].first; int ikscore = foundBends[0].second; - std::vector theKeys = foundBends[0].third; - - std::cout << "best matching bend = " << theKeys[0] << "\t" < theKeys = foundBends[0].third; BendType* bestType = bendTypeCont_.find(theKeys); return bestType; @@ -332,8 +328,6 @@ namespace oopse { int ilscore = foundTorsions[0].second; std::vector theKeys = foundTorsions[0].third; - std::cout << "best matching torsion = " << theKeys[0] << "\t" <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) ); } @@ -435,9 +429,7 @@ namespace oopse { int jklscore = foundInversions[0].second; std::vector theKeys = foundInversions[0].third; - std::cout << "best matching inversion = " << theKeys[0] << "\t" <