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/*
* $Id$
*
* Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are
* met:
*
* * Redistributions of source code must retain the above copyright
* notice, this list of conditions and the following disclaimer.
* * Redistributions in binary form must reproduce the above
* copyright notice, this list of conditions and the following
* disclaimer in the documentation and/or other materials provided
* with the distribution.
* * Neither the name of Novartis Institutes for BioMedical Research Inc.
* nor the names of its contributors may be used to endorse or promote
* products derived from this software without specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
* OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
* SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
* LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*/
%{
#include <GraphMol/Conformer.h>
#include <GraphMol/MolTransforms/MolTransforms.h>
#include <Geometry/point.h>
%}
%typemap(javacode) RDKit::Conformer %{
public void setSwigCMemOwn(boolean cMemoryOwn) {
swigCMemOwn = cMemoryOwn;
}
%}
%include <GraphMol/Conformer.h>
%extend RDKit::Conformer {
/* From MolTransforms.h */
RDGeom::Point3D computeCentroid(bool ignoreHs=true) {
return MolTransforms::computeCentroid(*($self), ignoreHs);
}
RDGeom::Transform3D *computeCanonicalTransform(const RDGeom::Point3D *center=0,
bool normalizeCovar=false,
bool ignoreHs=true) {
return MolTransforms::computeCanonicalTransform(*(self), center, normalizeCovar, ignoreHs);
}
void transformConformer(const RDGeom::Transform3D &trans) {
MolTransforms::transformConformer(*($self), trans);
}
void canonicalizeConformer(const RDGeom::Point3D *center=0,
bool normalizeCovar=false, bool ignoreHs=true) {
MolTransforms::canonicalizeConformer(*($self), center, normalizeCovar, ignoreHs);
}
}
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