/*
 *                    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/
 *
 * Created on Jun 16, 2010
 * Author: ap3
 *
 */

package org.biojava.nbio.structure.io;

import java.io.Serializable;

import org.biojava.nbio.structure.AminoAcid;

/**
 * A class that configures parameters that can be sent to the PDB file parsers
 *
 * <ul>
 * <li> {@link #setParseCAOnly(boolean)} - parse only the Atom records for C-alpha atoms</li>
 * <li> {@link #setParseSecStruc(boolean)} - a flag if the secondary structure information from the PDB file (author's assignment) should be parsed.
 *      If true the assignment can be accessed through {@link AminoAcid}.getSecStruc(); </li>
 * <li> {@link #setAlignSeqRes(boolean)} - should the AminoAcid sequences from the SEQRES
 *      and ATOM records of a PDB file be aligned? (default:yes)</li>
 * <li> {@link #setHeaderOnly(boolean)} - parse only the PDB/mmCIF file header, ignoring coordinates
 * </li>
 * <li> {@link #setCreateAtomBonds(boolean)} - create atom bonds from parsed bonds in PDB/mmCIF files and chemical component files
 * </li>
 * </ul>
 *
 * @author Andreas Prlic
 *
 */
public class FileParsingParameters implements Serializable
{

        private static final long serialVersionUID = 5878292315163939027L;



        /**
         * Flag to detect if the secondary structure info should be read
         *
         */
        private boolean parseSecStruc;

        /**
         * Flag to control if SEQRES and ATOM records should be aligned
         */
        private boolean alignSeqRes;

        /**
         * Flag to control reading in only Calpha atoms - this is useful for parsing large structures like 1htq.
         */
        private boolean parseCAOnly;

        /**
         * Flag to parse header only
         */
        private boolean headerOnly;

        /**
         * The maximum number of atoms that will be parsed before the parser switches to a CA-only
         * representation of the PDB file. If this limit is exceeded also the SEQRES groups will be
         * ignored.
         */
        public static final int ATOM_CA_THRESHOLD = 500000;

        private int atomCaThreshold;


        /**
         * Should we parse the biological assembly information from a file?
         */
        private boolean parseBioAssembly;

        /**
         * Should we create bonds between atoms when parsing a file?
         */
        private boolean createAtomBonds;

        /**
         * Should we create charges on atoms when parsing a file?
         */
        private boolean createAtomCharges;

        /**
         * The maximum number of atoms we will add to a structure,
         * this protects from memory overflows in the few really big protein structures.
         */
        public static final int MAX_ATOMS = Integer.MAX_VALUE; // no limit, we don't want to truncate molecules, but the user should make sure there is more memory available
        //public static final int MAX_ATOMS = 700000; // tested with java -Xmx300M

        int maxAtoms ;

        String[] fullAtomNames;

        public FileParsingParameters(){
                setDefault();
        }

        public void setDefault(){

                parseSecStruc = false;
                // Default is to align / when false the unaligned SEQRES is stored.
                alignSeqRes   = true;
                parseCAOnly = false;

                headerOnly = false;

                fullAtomNames = null;

                maxAtoms = MAX_ATOMS;

                atomCaThreshold = ATOM_CA_THRESHOLD;

                parseBioAssembly = false;

                createAtomBonds = false;

                createAtomCharges = true;

        }

        /**
         * Is secondary structure assignment being parsed from the file?
         * default is null
         * @return boolean if HELIX STRAND and TURN fields are being parsed
         */
        public boolean isParseSecStruc() {
                return parseSecStruc;
        }

        /**
         * A flag to tell the parser to parse the Author's secondary structure assignment from the file
         * default is set to false, i.e. do NOT parse.
         * @param parseSecStruc if HELIX STRAND and TURN fields are being parsed
         */
        public void setParseSecStruc(boolean parseSecStruc) {
                this.parseSecStruc = parseSecStruc;
        }

        /** Parse only the PDB file header out of the files
         *
         * @return flag
         */
        public boolean isHeaderOnly()
        {
                return headerOnly;
        }

        /** Parse only the PDB file header out of the files
         *
         * @param headerOnly flag
         */
        public void setHeaderOnly(boolean headerOnly)
        {
                this.headerOnly = headerOnly;
        }

        /**
         * The flag if only the C-alpha atoms of the structure should be parsed.
         *
         * @return the flag
         */
        public boolean isParseCAOnly() {
                return parseCAOnly;
        }
        /**
         * Flag if only the C-alpha atoms of the structure should be parsed.
         *
         * @param parseCAOnly boolean flag to enable or disable C-alpha only parsing
         */
        public void setParseCAOnly(boolean parseCAOnly) {
                this.parseCAOnly = parseCAOnly;
        }



        /** Flag if the SEQRES amino acids should be aligned with the ATOM amino acids.
         *
         * @return flag if SEQRES - ATOM amino acids alignment is enabled
         */
        public boolean isAlignSeqRes() {
                return alignSeqRes;
        }



        /**
         * Define if the SEQRES in the structure should be aligned with the ATOM records
         * if yes, the AminoAcids in structure.getSeqRes will have the coordinates set.
         * @param alignSeqRes
         */
        public void setAlignSeqRes(boolean alignSeqRes) {
                this.alignSeqRes = alignSeqRes;
        }

        /**
         * By default the parser will read in all atoms (unless using the CAonly switch). This allows to specify a set of atoms to be read. e.g.
         * {"CA", "CB" }. Returns null if all atoms are accepted.
         * @return accepted atom names, or null if all atoms are accepted. default null
         */
        public String[] getAcceptedAtomNames() {
                return fullAtomNames;
        }


        /**
         * By default the parser will read in all atoms (unless using the CAonly switch). This allows to specify a set of atoms to be read. e.g.
         * {"CA", "CB" }. Returns null if all atoms are accepted.
         * @param fullAtomNames accepted atom names, or null if all atoms are accepted. default null
         */

        public void setAcceptedAtomNames(String[] fullAtomNames) {
                this.fullAtomNames = fullAtomNames;
        }


        /**
         * The maximum numbers of atoms to load in a protein structure (prevents memory overflows)
         *
         * @return maximum nr of atoms to load, default Integer.MAX_VALUE;
         */
        public int getMaxAtoms() {
                return maxAtoms;
        }

        /**
         * The maximum numbers of atoms to load in a protein structure (prevents memory overflows)
         *
         * @param maxAtoms maximun nr of atoms to load
         */
        public void setMaxAtoms(int maxAtoms) {
                this.maxAtoms = maxAtoms;
        }


        /**
         * The maximum number of atoms that will be parsed before the parser switches to a CA-only
         * representation of the PDB file. If this limit is exceeded also the SEQRES groups will be
         * ignored.
         *
         *
         * @return atomCaThreshold.
         */
        public int getAtomCaThreshold() {
                return atomCaThreshold;
        }


        /**
         * The maximum number of atoms that will be parsed before the parser switches to a CA-only
         * representation of the PDB file. If this limit is exceeded also the SEQRES groups will be
         * ignored.
         * @param atomCaThreshold maximum number of atoms for all atom representation.
         */
        public void setAtomCaThreshold(int atomCaThreshold) {
                this.atomCaThreshold = atomCaThreshold;
        }


        /** Should the biological assembly info (REMARK 350) be parsed from the PDB file?
         *
         * @return boolean flag yes/no
         */
        public boolean isParseBioAssembly() {
                return parseBioAssembly;
        }

        /** Should the biological assembly info (REMARK 350) be parsed from the PDB file?
         *
         * @param parseBioAssembly  boolean flag yes/no
         */

        public void setParseBioAssembly(boolean parseBioAssembly) {
                this.parseBioAssembly = parseBioAssembly;
        }

        /**
         * Should we create bonds between atoms when parsing a file?
         *
         * @return true if we should create the bonds, false if not
         */
        public boolean shouldCreateAtomBonds() {
                return createAtomBonds;
        }

        /**
         * Should we create bonds between atoms when parsing a file.
         * Will create intra-group bonds from information available in chemical component files and
         * some other bonds from struc_conn category in mmCIF file.
         *
         * @param createAtomBonds
         *            true if we should create the bonds, false if not
         * @see BondMaker
         */
        public void setCreateAtomBonds(boolean createAtomBonds) {
                this.createAtomBonds = createAtomBonds;
        }

        /**
         * Should we create charges on atoms when parsing a file?
         *
         * @return true if we should create the charges, false if not
         */
        public boolean shouldCreateAtomCharges() {
                return createAtomCharges;
        }

        /**
         * Should we create charges on atoms when parsing a file?
         *
         * @param createAtomCharges
         *            true if we should create the charges, false if not
         */
        public void setCreateAtomCharges(boolean createAtomCharges) {
                this.createAtomCharges = createAtomCharges;
        }



}