/*
 *                    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.io.mmcif;


import java.lang.reflect.Field;
import java.util.ArrayList;
import java.util.Arrays;
import java.util.List;

import org.biojava.nbio.structure.Atom;
import org.biojava.nbio.structure.Chain;
import org.biojava.nbio.structure.Element;
import org.biojava.nbio.structure.Group;
import org.biojava.nbio.structure.GroupType;
import org.biojava.nbio.structure.Structure;
import org.biojava.nbio.structure.io.FileConvert;
import org.biojava.nbio.structure.io.mmcif.model.AbstractBean;
import org.biojava.nbio.structure.io.mmcif.model.AtomSite;
import org.biojava.nbio.structure.io.mmcif.model.CIFLabel;
import org.biojava.nbio.structure.io.mmcif.model.Cell;
import org.biojava.nbio.structure.io.mmcif.model.IgnoreField;
import org.biojava.nbio.structure.io.mmcif.model.Symmetry;
import org.biojava.nbio.structure.xtal.CrystalCell;
import org.biojava.nbio.structure.xtal.SpaceGroup;
import org.slf4j.Logger;
import org.slf4j.LoggerFactory;

/**
 * Some tools for mmCIF file writing.
 *
 * See http://www.iucr.org/__data/assets/pdf_file/0019/22618/cifguide.pdf
 *
 * CIF categories are represented as a simple bean, typically extending {@link AbstractBean}.
 * By default, all fields from the bean are taken as the CIF labels. Fields
 * may be omitted by annotating them as {@link IgnoreField @IgnoreField}.
 * The CIF label for a field may be changed (for instance, for fields that
 * are not valid Java identifiers) by defining a function
 * <tt>static Map<String,String> getCIFLabelMap()</tt>
 * mapping from the field's name to the correct label.
 * 
 * @author Jose Duarte
 * @author Spencer Bliven
 */
public class MMCIFFileTools {

        private static final Logger logger = LoggerFactory.getLogger(MMCIFFileTools.class);

        private static final String newline = System.getProperty("line.separator");

        /**
         * The character to be printed out in cases where a value is not assigned in mmCIF files
         */
        public static final String MMCIF_MISSING_VALUE = "?";

        /**
         * The character to be printed out as a default value in mmCIF files, e.g. for the default alt_locs
         */
        public static final String MMCIF_DEFAULT_VALUE = ".";


        /**
         * Produces a mmCIF loop header string for the given categoryName and className.
         * className must be one of the beans in the {@link org.biojava.nbio.structure.io.mmcif.model} package
         * @param categoryName
         * @param className
         * @return
         * @throws ClassNotFoundException if the given className can not be found
         */
        public static String toLoopMmCifHeaderString(String categoryName, String className) throws ClassNotFoundException {
                StringBuilder str = new StringBuilder();

                str.append(SimpleMMcifParser.LOOP_START+newline);

                Class<?> c = Class.forName(className);

                for (Field f : getFields(c)) {
                        str.append(categoryName+"."+f.getName()+newline);
                }

                return str.toString();
        }

        /**
         * Converts a mmCIF bean (see {@link org.biojava.nbio.structure.io.mmcif.model} to
         * a String representing it in mmCIF (single-record) format.
         * @param categoryName
         * @param o
         * @return
         */
        public static String toMMCIF(String categoryName, Object o) {

                StringBuilder sb = new StringBuilder();

                Class<?> c = o.getClass();


                Field[] fields = getFields(c);
                String[] names = getFieldNames(fields);

                int maxFieldNameLength = getMaxStringLength(names);

                for (int i=0;i<fields.length;i++) {
                        Field f = fields[i];
                        String name = names[i];

                        sb.append(categoryName).append(".").append(name);

                        int spacing = maxFieldNameLength - name.length() + 3;

                        try {
                                Object obj = f.get(o);
                                String val;
                                if (obj==null) {
                                        logger.debug("Field {} is null, will write it out as {}",name,MMCIF_MISSING_VALUE);
                                        val = MMCIF_MISSING_VALUE;
                                } else {
                                        val = (String) obj;
                                }
                                for (int j=0;j<spacing;j++) sb.append(' ');
                                sb.append(addMmCifQuoting(val));
                                sb.append(newline);

                        } catch (IllegalAccessException e) {
                                logger.warn("Field {} is inaccessible", name);
                                continue;
                        } catch (ClassCastException e) {
                                logger.warn("Could not cast value to String for field {}",name);
                                continue;
                        }

                }

                sb.append(SimpleMMcifParser.COMMENT_CHAR+newline);

                return sb.toString();
        }

        /**
         * Gets all fields for a particular class, filtering fields annotated
         * with {@link IgnoreField @IgnoreField}.
         * 
         * As a side effect, calls {@link Field#setAccessible(boolean) setAccessible(true)}
         * on all fields.
         * @param c
         * @return
         */
        public static Field[] getFields(Class<?> c) {
                Field[] allFields = c.getDeclaredFields();
                Field[] fields = new Field[allFields.length];
                int n = 0;
                for(Field f : allFields) {
                        f.setAccessible(true);
                        IgnoreField anno = f.getAnnotation(IgnoreField.class);
                        if(anno == null) {
                                fields[n] = f;
                                n++;
                        }
                }
                return Arrays.copyOf(fields, n);
        }

        /**
         * Gets the mmCIF record name for each field. This is generally just
         * the name of the field or the value specified by the {@link CIFLabel @CIFLabel} annotation.
         * 
         * As a side effect, calls {@link Field#setAccessible(boolean) setAccessible(true)}
         * on all fields.
         * @param fields
         * @return
         */
        public static String[] getFieldNames(Field[] fields) {
                String[] names = new String[fields.length];
                for(int i=0;i<fields.length;i++) {
                        Field f = fields[i];
                        f.setAccessible(true);
                        String rawName = fields[i].getName();
                        CIFLabel cifLabel = f.getAnnotation(CIFLabel.class);
                        if(cifLabel != null) {
                                names[i] = cifLabel.label();
                        } else {
                                names[i] = rawName;
                        }
                }
                return names;
        }

        /**
         * Converts a list of mmCIF beans (see {@link org.biojava.nbio.structure.io.mmcif.model} to
         * a String representing them in mmCIF loop format with one record per line.
         * @param list
         * @return
         */
        public static <T> String toMMCIF(List<T> list, Class<T> klass) {
                if (list.isEmpty()) throw new IllegalArgumentException("List of beans is empty!");

                Field[] fields = getFields(klass);
                int[] sizes = getFieldSizes(list,fields);

                StringBuilder sb = new StringBuilder();

                for (T o:list) {
                        sb.append(toSingleLoopLineMmCifString(o, fields, sizes));
                }

                sb.append(SimpleMMcifParser.COMMENT_CHAR+newline);

                return sb.toString();
        }

        /**
         * Given a mmCIF bean produces a String representing it in mmCIF loop format as a single record line
         * @param record
         * @param fields Set of fields for the record. If null, will be calculated from the class of the record
         * @param sizes the size of each of the fields
         * @return
         */
        private static String toSingleLoopLineMmCifString(Object record, Field[] fields, int[] sizes) {

                StringBuilder str = new StringBuilder();

                Class<?> c = record.getClass();

                if(fields == null)
                        fields = getFields(c);
                
                if (sizes.length!=fields.length)
                        throw new IllegalArgumentException("The given sizes of fields differ from the number of declared fields");

                int i = -1;
                for (Field f : fields) {
                        i++;
                        f.setAccessible(true);

                        try {
                                Object obj = f.get(record);
                                String val;
                                if (obj==null) {
                                        logger.debug("Field {} is null, will write it out as {}",f.getName(),MMCIF_MISSING_VALUE);
                                        val = MMCIF_MISSING_VALUE;
                                } else {
                                        val = (String) obj;
                                }

                                str.append(String.format("%-"+sizes[i]+"s ", addMmCifQuoting(val)));


                        } catch (IllegalAccessException e) {
                                logger.warn("Field {} is inaccessible", f.getName());
                                continue;
                        } catch (ClassCastException e) {
                                logger.warn("Could not cast value to String for field {}",f.getName());
                                continue;
                        }
                }

                str.append(newline);

                return str.toString();

        }

        /**
         * Adds quoting to a String according to the STAR format (mmCIF) rules
         * @param val
         * @return
         */
        private static String addMmCifQuoting(String val) {
                String newval;

                if (val.contains("'")) {
                        // double quoting for strings containing single quotes (not strictly necessary but it's what the PDB usually does)
                        newval = "\""+val+"\"";
                } else if (val.contains(" ")) {
                        // single quoting for stings containing spaces
                        newval = "'"+val+"'";
                } else {
                        if (val.contains(" ") && val.contains("'")) {
                                // TODO deal with this case
                                logger.warn("Value contains both spaces and single quotes, won't format it: {}. CIF ouptut will likely be invalid.",val);
                        }
                        newval = val;
                }
                // TODO deal with all the other cases: e.g. multi-line quoting with ;;

                return newval;
        }

        /**
         * Converts a SpaceGroup object to a {@link Symmetry} object.
         * @param sg
         * @return
         */
        public static Symmetry convertSpaceGroupToSymmetry(SpaceGroup sg) {
                Symmetry sym = new Symmetry();
                sym.setSpace_group_name_H_M(sg.getShortSymbol());
                // TODO do we need to fill any of the other values?
                return sym;
        }

        /**
         * Converts a CrystalCell object to a {@link Cell} object.
         * @param c
         * @return
         */
        public static Cell convertCrystalCellToCell(CrystalCell c) {
                Cell cell = new Cell();
                cell.setLength_a(String.format("%.3f",c.getA()));
                cell.setLength_b(String.format("%.3f",c.getB()));
                cell.setLength_c(String.format("%.3f",c.getC()));
                cell.setAngle_alpha(String.format("%.3f",c.getAlpha()));
                cell.setAngle_beta(String.format("%.3f",c.getBeta()));
                cell.setAngle_gamma(String.format("%.3f",c.getGamma()));

                return cell;
        }

        /**
         * Converts an Atom object to an {@link AtomSite} object.
         * @param a
         * @param model
         * @param chainId
         * @param internalChainId
         * @return
         */
        public static AtomSite convertAtomToAtomSite(Atom a, int model, String chainId, String internalChainId) {
                return convertAtomToAtomSite(a, model, chainId, internalChainId, a.getPDBserial());
        }

        /**
         * Converts an Atom object to an {@link AtomSite} object.
         * @param a
         * @param model
         * @param chainId
         * @param internalChainId
         * @param atomId the atom id to be written to AtomSite
         * @return
         */
        public static AtomSite convertAtomToAtomSite(Atom a, int model, String chainId, String internalChainId, int atomId) {

                /*
                ATOM 7    C CD  . GLU A 1 24  ? -10.109 15.374 38.853 1.00 50.05 ? ? ? ? ? ? 24  GLU A CD  1
                ATOM 8    O OE1 . GLU A 1 24  ? -9.659  14.764 37.849 1.00 49.80 ? ? ? ? ? ? 24  GLU A OE1 1
                ATOM 9    O OE2 . GLU A 1 24  ? -11.259 15.171 39.310 1.00 50.51 ? ? ? ? ? ? 24  GLU A OE2 1
                ATOM 10   N N   . LEU A 1 25  ? -5.907  18.743 37.412 1.00 41.55 ? ? ? ? ? ? 25  LEU A N   1
                ATOM 11   C CA  . LEU A 1 25  ? -5.168  19.939 37.026 1.00 37.55 ? ? ? ? ? ? 25  LEU A CA  1
                */

                Group g = a.getGroup();

                String record ;
                if ( g.getType().equals(GroupType.HETATM) ) {
                        record = "HETATM";
                } else {
                        record = "ATOM";
                }

                String entityId = "0";
                String labelSeqId = Integer.toString(g.getResidueNumber().getSeqNum());
                if (g.getChain()!=null && g.getChain().getEntityInfo()!=null) {
                        entityId = Integer.toString(g.getChain().getEntityInfo().getMolId());
                        labelSeqId = Integer.toString(g.getChain().getEntityInfo().getAlignedResIndex(g, g.getChain()));
                }

                Character  altLoc = a.getAltLoc()           ;
                String altLocStr;
                if (altLoc==null || altLoc == ' ') {
                        altLocStr = MMCIF_DEFAULT_VALUE;
                } else {
                        altLocStr = altLoc.toString();
                }

                Element e = a.getElement();
                String eString = e.toString().toUpperCase();
                if ( e.equals(Element.R)) {
                        eString = "X";
                }

                String insCode = MMCIF_MISSING_VALUE;
                if (g.getResidueNumber().getInsCode()!=null ) {
                        insCode = Character.toString(g.getResidueNumber().getInsCode());
                }

                AtomSite atomSite = new AtomSite();
                atomSite.setGroup_PDB(record);
                atomSite.setId(Integer.toString(atomId));
                atomSite.setType_symbol(eString);
                atomSite.setLabel_atom_id(a.getName());
                atomSite.setLabel_alt_id(altLocStr);
                atomSite.setLabel_comp_id(g.getPDBName());
                atomSite.setLabel_asym_id(internalChainId);
                atomSite.setLabel_entity_id(entityId);
                atomSite.setLabel_seq_id(labelSeqId);
                atomSite.setPdbx_PDB_ins_code(insCode);
                atomSite.setCartn_x(FileConvert.d3.format(a.getX()));
                atomSite.setCartn_y(FileConvert.d3.format(a.getY()));
                atomSite.setCartn_z(FileConvert.d3.format(a.getZ()));
                atomSite.setOccupancy(FileConvert.d2.format(a.getOccupancy()));
                atomSite.setB_iso_or_equiv(FileConvert.d2.format(a.getTempFactor()));
                atomSite.setAuth_seq_id(Integer.toString(g.getResidueNumber().getSeqNum()));
                atomSite.setAuth_comp_id(g.getPDBName());
                atomSite.setAuth_asym_id(chainId);
                atomSite.setAuth_atom_id(a.getName());
                atomSite.setPdbx_PDB_model_num(Integer.toString(model));

                return atomSite;
        }

        /**
         * Converts a Group into a List of {@link AtomSite} objects
         * @param g
         * @param model
         * @param chainId
         * @param internalChainId
         * @return
         */
        private static List<AtomSite> convertGroupToAtomSites(Group g, int model, String chainId, String internalChainId) {

                List<AtomSite> list = new ArrayList<AtomSite>();

                int groupsize  = g.size();

                for ( int atompos = 0 ; atompos < groupsize; atompos++) {
                        Atom a = null ;

                        a = g.getAtom(atompos);
                        if ( a == null)
                                continue ;

                        list.add(convertAtomToAtomSite(a, model, chainId, internalChainId));

                }
                if ( g.hasAltLoc()){
                        for (Group alt : g.getAltLocs() ) {
                                list.addAll(convertGroupToAtomSites(alt, model, chainId, internalChainId));
                        }
                }
                return list;
        }

        /**
         * Converts a Chain into a List of {@link AtomSite} objects
         * @param c
         * @param model
         * @param authorId
         * @param asymId
         * @return
         */
        public static List<AtomSite> convertChainToAtomSites(Chain c, int model, String authorId, String asymId) {

                List<AtomSite> list = new ArrayList<AtomSite>();

                if (c.getEntityInfo()==null) {
                        logger.warn("No Compound (entity) found for chain {}: entity_id will be set to 0, label_seq_id will be the same as auth_seq_id", c.getName());
                }

                for ( int h=0; h<c.getAtomLength();h++){

                        Group g= c.getAtomGroup(h);

                        list.addAll(convertGroupToAtomSites(g, model, authorId, asymId));

                }

                return list;
        }

        /**
         * Converts a Structure into a List of {@link AtomSite} objects
         * @param s
         * @return
         */
        public static List<AtomSite> convertStructureToAtomSites(Structure s) {
                List<AtomSite> list = new ArrayList<AtomSite>();

                for (int m=0;m<s.nrModels();m++) {
                        for (Chain c:s.getChains(m)) {
                                list.addAll(convertChainToAtomSites(c, m+1, c.getName(), c.getId()));
                        }
                }
                return list;
        }

        /**
         * Finds the max length of each of the String values contained in each of the fields of the given list of beans.
         * Useful for producing mmCIF loop data that is aligned for all columns.
         * @param list list of objects. All objects should have the same class.
         * @param fields Set of fields for the record. If null, will be calculated from the class of the first record
         * @return
         * @see #toMMCIF(List, Class)
         */
        private static <T> int[] getFieldSizes(List<T> list, Field[] fields) {

                if (list.isEmpty()) throw new IllegalArgumentException("List of beans is empty!");

                if(fields == null)
                        fields = getFields(list.get(0).getClass());

                int[] sizes = new int [fields.length];


                for (T a:list) {
                        int i = -1;
                        for (Field f : fields) {
                                i++;

                                f.setAccessible(true);

                                try {
                                        Object obj = f.get(a);
                                        int length;
                                        if (obj==null) {
                                                length = MMCIF_MISSING_VALUE.length();
                                        } else {
                                                String val = (String) obj;
                                                length = addMmCifQuoting(val).length();
                                        }

                                        if (length>sizes[i]) sizes[i] = length;

                                } catch (IllegalAccessException e) {
                                        logger.warn("Field {} is inaccessible", f.getName());
                                        continue;
                                } catch (ClassCastException e) {
                                        logger.warn("Could not cast value to String for field {}",f.getName());
                                        continue;
                                }
                        }
                }
                return sizes;
        }

        /**
         * Finds the max length of a list of strings
         * Useful for producing mmCIF single-record data that is aligned for all values.
         * @param names
         * @return
         * @see #toMMCIF(String, Object)
         */
        private static int getMaxStringLength(String[] names) {
                int size = 0;
                for(String s : names) {
                        if(s.length()>size) {
                                size = s.length();
                        }
                }
                return size;
        }
}