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Open Source Chemistry Library
/*
* Copyright 2013-2020 Thomas Sander, openmolecules.org
*
* Redistribution and use in source and binary forms, with or without modification,
* are permitted provided that the following conditions are met:
*
* 1. Redistributions of source code must retain the above copyright notice,
* this list of conditions and the following disclaimer.
* 2. 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.
* 3. Neither the name of the copyright holder 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 HOLDER 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.
*
* @author Thomas Sander
*/
package org.openmolecules.chem.conf.gen;
public class TorsionSetEliminationRule {
private long[] mMask;
private long[] mData;
private double mCollisionIntensity;
public TorsionSetEliminationRule(int[] torsionIndex, int[] rotatableBondIndex, double collisionIntensity, TorsionSetEncoder encoder) {
mMask = new long[encoder.getEncodingLongCount()];
mData = new long[encoder.getEncodingLongCount()];
encoder.encodeRule(torsionIndex, rotatableBondIndex, mMask, mData);
mCollisionIntensity = collisionIntensity;
}
public long[] getMask() {
return mMask;
}
public long[] getData() {
return mData;
}
public double getCollisionIntensity() {
return mCollisionIntensity;
}
/**
* Checks whether mask and data as elimination rule are covered by this rule.
* @param rule
* @return true if mask & data are already covered and don't need to be considered
*/
public boolean isCovered(TorsionSetEliminationRule rule) {
boolean isCovered = true;
for (int i=0; i