mirror of
https://github.com/rdkit/rdkit.git
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c046d9abaa
- flattened out the structure (cpp and h files are in one directory), - changed includes to be #include <Shape/xxx.h>, - removed openbabel dependancies
101 lines
2.7 KiB
C++
101 lines
2.7 KiB
C++
/*******************************************************************************
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solutionInfo.cpp - Shape-it
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Copyright 2012 by Silicos-it, a division of Imacosi BVBA
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This file is part of Shape-it.
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Shape-it is free software: you can redistribute it and/or modify
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it under the terms of the GNU Lesser General Public License as published
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by the Free Software Foundation, either version 3 of the License, or
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(at your option) any later version.
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Shape-it is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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GNU Lesser General Public License for more details.
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You should have received a copy of the GNU Lesser General Public License
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along with Shape-it. If not, see <http://www.gnu.org/licenses/>.
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Shape-it is linked against OpenBabel version 2.
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OpenBabel is free software; you can redistribute it and/or modify
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it under the terms of the GNU General Public License as published by
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the Free Software Foundation version 2 of the License.
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***********************************************************************/
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#include <Shape/solutionInfo.h>
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SolutionInfo::SolutionInfo(void)
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: refName("")
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, refAtomVolume(0.0)
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, refCenter(0,0,0)
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, refRotation(3,3,0)
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, dbName("")
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, dbAtomVolume(0.0)
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, dbMol()
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, dbCenter(0,0,0)
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, dbRotation(3,3,0)
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, atomOverlap(0.0)
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, score(0.0)
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, rotor(4,0.0)
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{
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rotor[0] = 1.0;
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}
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SolutionInfo::~SolutionInfo(void)
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{
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}
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void
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SolutionInfo::printScores(Options& uo)
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{
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*(uo.scoreOutStream) << dbName
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<< "\t" << refName
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<< "\t" << std::setprecision(3) << atomOverlap / (refAtomVolume + dbAtomVolume - atomOverlap)
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<< "\t" << std::setprecision(3) << atomOverlap / (0.95*refAtomVolume + 0.05*dbAtomVolume)
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<< "\t" << std::setprecision(3) << atomOverlap / (0.05*refAtomVolume + 0.95*dbAtomVolume)
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<< "\t" << std::setprecision(5) << atomOverlap
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<< "\t" << std::setprecision(5) << refAtomVolume
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<< "\t" << std::setprecision(5) << dbAtomVolume << std::endl;
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return;
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}
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void
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updateSolutionInfo(SolutionInfo& s, AlignmentInfo& res, double score, GaussianVolume& gv)
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{
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s.dbAtomVolume = gv.overlap;
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s.dbCenter = gv.centroid;
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s.dbRotation = gv.rotation;
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s.atomOverlap = res.overlap;
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s.score = score;
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s.rotor = res.rotor;
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return;
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}
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void
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setAllScores(SolutionInfo& res)
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{
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RDKit::ROMol dbMol = *res.dbMol;
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dbMol.setProp(tanimoto, res.atomOverlap / (res.refAtomVolume + res.dbAtomVolume - res.atomOverlap));
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dbMol.setProp(tversky_ref, res.atomOverlap / (0.95*res.refAtomVolume + 0.05*res.dbAtomVolume));
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dbMol.setProp(tversky_db, res.atomOverlap / (0.05*res.refAtomVolume + 0.95*res.dbAtomVolume));
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return;
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}
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