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a286112cbe
* - started SWIG wrapping of Trajectory code * - work in progress * - wip * - wip * - WIP on TrajectoryTests.java * - WIP * - WIP * - TrajectoryTests.java completed * - reverted file modified my accident
35 lines
1.0 KiB
OpenEdge ABL
35 lines
1.0 KiB
OpenEdge ABL
/*
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* Copyright (C) 2016 Sereina Riniker, Paolo Tosco
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*
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* @@ All Rights Reserved @@
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* This file is part of the RDKit.
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* The contents are covered by the terms of the BSD license
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* which is included in the file license.txt, found at the root
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* of the RDKit source tree.
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*/
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%{
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#include <GraphMol/Trajectory/Snapshot.h>
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#include <GraphMol/Trajectory/Trajectory.h>
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%}
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%include <GraphMol/Trajectory/Snapshot.h>
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%include <GraphMol/Trajectory/Trajectory.h>
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%extend RDKit::Snapshot {
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Snapshot(std::vector<double> &posVect, double energy = 0.0) {
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double *posArray = new double[posVect.size()];
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for (unsigned int i = 0; i < posVect.size(); ++i)
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posArray[i] = posVect[i];
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boost::shared_array<double> pos(posArray);
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RDKit::Snapshot *s = new RDKit::Snapshot(pos, energy);
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return s;
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}
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Snapshot(const RDKit::Snapshot &other) {
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return new RDKit::Snapshot(other);
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}
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%newobject SnapshotVect;
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static std::vector<RDKit::Snapshot> *SnapshotVect() {
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return new std::vector<RDKit::Snapshot>();
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}
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}
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