/*
 *                    BioJava development code
 *
 * This code may be freely distributed and modified under the
 * terms of the GNU Lesser General Public Licence.  This should
 * be distributed with the code.  If you do not have a copy,
 * see:
 *
 *      http://www.gnu.org/copyleft/lesser.html
 *
 * Copyright for this code is held jointly by the individual
 * authors.  These should be listed in @author doc comments.
 *
 * For more information on the BioJava project and its aims,
 * or to join the biojava-l mailing list, visit the home page
 * at:
 *
 *      http://www.biojava.org/
 *
 */
package org.biojava.nbio.structure.symmetry.core;

import java.io.Serializable;
import java.util.Set;

/**
 * The QuatSymmetryParameters specify the options used for the detection of
 * quaternary symmetry in structures using the {@link QuatSymmetryDetector}.
 * 
 * @author Peter Rose
 * @author Aleix Lafita
 *
 */
public class QuatSymmetryParameters implements Serializable {

        private static final long serialVersionUID = 1L;

        private double rmsdThreshold = 7.0;
        private double angleThreshold = 10.0; // max angle deviation for C2 solver
        // if a structure has both cyclic and helical symmetry (i.e., 3J4F: C2 and
        // H),
        // then helical symmetry is assigned if Rmsd(helical) - Rmsd(cyclic) <=
        // helixRmsdThreshold
        // A slightly positive value gives preference to helical, if the RMSDs for
        // the two symmetries
        // are almost identical
        private double helixRmsdThreshold = 0.05;
        private double helixRmsdToRiseRatio = 0.5; // rmsd must be < 0.5 * abs(rise)
                                                                                                // (previously set to 0.75)
        private double minimumHelixRise = 1.0;
        private double minimumHelixAngle = 5.0; // min helix angle to differentiate
                                                                                        // it from a translational repeat
        private int maximumLocalCombinations = 10000; // max number of combinations
                                                                                                        // to try for local symmetry
                                                                                                        // calculation
        private double localTimeLimit = 120; // time limit for local calculations in
                                                                                        // seconds
        private double localTimeStart = -1; // time when the local calculations started
                                                                                // if set (>0), local time limit will be used

        private boolean onTheFly = true;

        /**
         * @return the rmsdThreshold
         */
        public double getRmsdThreshold() {
                return rmsdThreshold;
        }

        /**
         * @param rmsdThreshold
         *            the rmsdThreshold to set
         */
        public void setRmsdThreshold(double rmsdThreshold) {
                this.rmsdThreshold = rmsdThreshold;
        }

        public double getAngleThreshold() {
                return angleThreshold;
        }

        public void setAngleThreshold(double angleThreshold) {
                this.angleThreshold = angleThreshold;
        }

        public double getHelixRmsdThreshold() {
                return helixRmsdThreshold;
        }

        public void setHelixRmsdThreshold(double helixRmsdThreshold) {
                this.helixRmsdThreshold = helixRmsdThreshold;
        }

        /**
         * @return the helixRmsdToRiseRatio
         */
        public double getHelixRmsdToRiseRatio() {
                return helixRmsdToRiseRatio;
        }

        /**
         * @param helixRmsdToRiseRatio
         *            the helixRmsdToRiseRatio to set
         */
        public void setHelixRmsdToRiseRatio(double helixRmsdToRiseRatio) {
                this.helixRmsdToRiseRatio = helixRmsdToRiseRatio;
        }

        public double getMinimumHelixRise() {
                return minimumHelixRise;
        }

        public void setMinimumHelixRise(double minimumHelixRise) {
                this.minimumHelixRise = minimumHelixRise;
        }

        public double getMinimumHelixAngle() {
                return minimumHelixAngle;
        }

        public void setMinimumHelixAngle(double minimumHelixAngle) {
                this.minimumHelixAngle = minimumHelixAngle;
        }

        public int getMaximumLocalCombinations() {
                return maximumLocalCombinations;
        }

        public void setMaximumLocalCombinations(int maximumLocalCombinations) {
                this.maximumLocalCombinations = maximumLocalCombinations;
        }

        /**
         * @return the localTimeLimit
         */
        public double getLocalTimeLimit() {
                return localTimeLimit;
        }

        /**
         * @param localTimeLimit
         *            the localTimeLimit to set
         */
        public void setLocalTimeLimit(double localTimeLimit) {
                this.localTimeLimit = localTimeLimit;
        }

        /**
         * @return the localTimeStart
         */
        public double getLocalTimeStart() {
                return localTimeStart;
        }

        /**
         * @param localTimeStart
         *            the time when local calculations started
         */
        public void useLocalTimeLimit(double localTimeStart) {
                this.localTimeStart = localTimeStart;
        }

        /**
         * @param combinations
         *            a set of combinations considered fo far by the local
         *            symmetry search
         * @return true, if the number of combinations
         */
        public boolean isLocalLimitsExceeded(Set<?> combinations) {
                if(combinations.size()>maximumLocalCombinations) {
                        return true;
                }
                return isLocalLimitsExceeded();
        }

        public boolean isLocalLimitsExceeded() {
                //use the time limit only if the start time was set
                if (localTimeStart < 0) {
                        return false;
                }
                double elapsedTime = (System.nanoTime() - localTimeStart) / 1000000000;
                return elapsedTime > localTimeLimit;
        }

        /**
         * On-the-fly Jmol bioassembly generation.
         * 
         * @return true if Jmol on the fly bioassembly generation is used
         */
        public boolean isOnTheFly() {
                return onTheFly;
        }

        /**
         * On-the-fly Jmol bioassembly generation.
         * 
         * @param useJmolBioAssemblies
         *            true if Jmol on the fly bioassembly generation is used, false
         *            otherwise
         */
        public void setOnTheFly(boolean useJmolBioAssemblies) {
                this.onTheFly = useJmolBioAssemblies;
        }

        @Override
        public String toString() {
                return "QuatSymmetryParameters [rmsdThreshold=" + rmsdThreshold
                                + ", angleThreshold=" + angleThreshold
                                + ", helixRmsdThreshold=" + helixRmsdThreshold
                                + ", helixRmsdToRiseRatio=" + helixRmsdToRiseRatio
                                + ", minimumHelixRise=" + minimumHelixRise
                                + ", minimumHelixAngle=" + minimumHelixAngle
                                + ", maximumLocalCombinations=" + maximumLocalCombinations
                                + ", localTimeStart=" + localTimeStart
                                + ", localTimeLimit=" + localTimeLimit + ", onTheFly="
                                + onTheFly + "]";
        }

}