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/*
* Copyright (C) 2016 Sereina Riniker, Paolo Tosco
*
* @@ All Rights Reserved @@
* This file is part of the RDKit.
* The contents are covered by the terms of the BSD license
* which is included in the file license.txt, found at the root
* of the RDKit source tree.
*/
%{
#include <GraphMol/Trajectory/Snapshot.h>
#include <GraphMol/Trajectory/Trajectory.h>
%}
%include <GraphMol/Trajectory/Snapshot.h>
%include <GraphMol/Trajectory/Trajectory.h>
%extend RDKit::Snapshot {
Snapshot(std::vector<double> &posVect, double energy = 0.0) {
double *posArray = new double[posVect.size()];
for (unsigned int i = 0; i < posVect.size(); ++i)
posArray[i] = posVect[i];
boost::shared_array<double> pos(posArray);
RDKit::Snapshot *s = new RDKit::Snapshot(pos, energy);
return s;
}
Snapshot(const RDKit::Snapshot &other) {
return new RDKit::Snapshot(other);
}
%newobject SnapshotVect;
static std::vector<RDKit::Snapshot> *SnapshotVect() {
return new std::vector<RDKit::Snapshot>();
}
}
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