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88 lines
2.2 KiB
C++
88 lines
2.2 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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, 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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, 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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updateSolutionInfo(SolutionInfo & s, AlignmentInfo & res, double score,
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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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memcpy(static_cast<void *>(s.dbRotation),static_cast<void *>(gv.rotation), 3*3*sizeof(double));
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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 setAllScores(SolutionInfo & res)
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{
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RDKit::ROMol dbMol = *res.dbMol;
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dbMol.setProp(tanimoto,
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res.atomOverlap / (res.refAtomVolume + res.dbAtomVolume -
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res.atomOverlap));
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dbMol.setProp(tversky_ref,
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res.atomOverlap / (0.95 * res.refAtomVolume +
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0.05 * res.dbAtomVolume));
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dbMol.setProp(tversky_db,
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res.atomOverlap / (0.05 * res.refAtomVolume +
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0.95 * res.dbAtomVolume));
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return;
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}
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