GAFFCESParser.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:

#ifndef BALL_MOLMEC_AMBER_GAFFCESPARSER_H
#define BALL_MOLMEC_AMBER_GAFFCESPARSER_H

#ifndef BALL_KERNEL_ATOM_H
#include <BALL/KERNEL/atom.h>
#endif

#ifndef BALL_DATATYPE_STRING_H
#include <BALL/DATATYPE/string.h>
#endif

#include <set>
#include <map>
#include <vector>

namespace BALL
{
  
  class GAFFCESParser
  {
    public:

      //atomic property string
      class APSMatcher
      {
        public:
            //encode Ringatomtypes
            enum APSType
            {
              IS_RING_ATOM,
              IS_NON_RING_ATOM,
              IS_PLANAR,
              IS_PLANAR_WITH_DB_TO_NR,
              IS_PURELY_AROMATIC,
              IS_PURELY_ALIPHATIC,
              IS_OTHER_RING,
              IS_3_RING_ATOM,
              IS_4_RING_ATOM,
              IS_5_RING_ATOM,
              IS_6_RING_ATOM,
              IS_7_RING_ATOM,
              IS_8_RING_ATOM,
              IS_9_RING_ATOM,
              PURE_SINGLE_BOND,
              PURE_SINGLE_BOND_TO_PARENT,
              NO_PURE_SINGLE_BOND_TO_PARENT,
              SINGLE_BOND,
              SINGLE_BOND_TO_PARENT,
              NO_SINGLE_BOND_TO_PARENT,
              PURE_DOUBLE_BOND,
              PURE_DOUBLE_BOND_TO_PARENT,
              NO_PURE_DOUBLE_BOND_TO_PARENT,
              DOUBLE_BOND,
              DOUBLE_BOND_TO_PARENT,
              NO_DOUBLE_BOND_TO_PARENT,
              TRIPLE_BOND,
              TRIPLE_BOND_TO_PARENT,
              NO_TRIPLE_BOND_TO_PARENT,
              DELOCALIZED_BOND,
              DELOCALIZED_BOND_TO_PARENT,
              NO_DELOCALIZED_BOND_TO_PARENT,
              AROMATIC_BOND,
              AROMATIC_BOND_TO_PARENT,
              NO_AROMATIC_BOND_TO_PARENT,
              APS_TRUE
            };

            class APSTerm
            {
              public:
                APSTerm(APSType new_type, int new_feature_number)
                  : type(new_type),
                    feature_number(new_feature_number)
                {}

                APSType type;
                //contain the number of occurence of a given feature
                int feature_number;
            };

            //check if current atom is in a ring
            bool isRingAtom(Atom& atom);
            //check if the current atom is in a ring with size n
            //and return the number of occurence
            int isNRingAtom(Size size, Atom& atom);
            //check if the current atom is not a ringatom or
            //in a ten-membered or larger ring
            bool isNonRingAtom(Atom& atom); 

            bool checkGAFFProperties(Atom& atom, Atom& predecessor, APSTerm aps);


            APSMatcher();
            ~APSMatcher();

            String printAPS();

            // check if atom matches atomic property string
            bool operator() (Atom& atom, Atom& predecessor);

            //store atomic property string
            //external vector: all AND (",") types
            //internal vector: all OR (".")types
            std::vector < std::vector< APSTerm> > aps_terms;

          protected:
            bool hasBond_(Atom* atom, Atom* predecessor, int bond_type, int feature_number);
      };

      struct State
      {
        //not "thread-safe"
        GAFFCESParser* current_parser;
        
        APSMatcher::APSType current_aps_type;
        int feature_number;
      };
  


      //chemical environment string
      class CESPredicate
      {
        public:
          //encode wildcard elements
          enum CESwildcards
          {
            XA, XB, XC, XD, XX    
          };

          CESPredicate(GAFFCESParser* parser) 
            : parent(0),
              parser_(parser)
          {
            initStringToWildcard();
          };

          virtual ~CESPredicate();

          //initialize stringToWildcard map
          void initStringToWildcard();
          std::map<String, CESwildcards> getStringToWildcard();

          //add a CESwildcardsConnectionPredicate to "predicate tree"
          void addCESwildcardsConnectionPredicate(String wildcard, Size partners);
          //add a CESwilddcardsPredicate to "predicate tree"
          void addCESwildcardsPredicate(String wildcard);
          //add an CESelementPredicate to "predicate tree"
          void addCESelementPredicate(String name);
          //add an CESelementConnectionPredicate to "predicate tree"
          void addCESelementConnectionPredicate(Size partners, String name);
          // add a TruePredicate to "predicate tree"
          void addTruePredicate();

          //check if atom and its environment match predicates
          virtual bool operator () (Atom& atom);
          //check if atom matches "predicates in predicate-tree"
          virtual bool match(Atom&){return false;};
          //delete children 
          void clear();

          // check whether this atom is contained on a path to the root
          bool alreadySeenThisAtom(Atom* atom);

          //to expand aps_term in aps_matcher object
          void addNewAND();
          void addNewOR(APSMatcher::APSType aps, int feature_number);

          //store existing atomic property string
          APSMatcher aps_matcher; 
        
          //all CESPredicates for current_predicate ->children of current_predicate
          std::vector<CESPredicate*> children;
          //CESPredicate, that has current_predicate in his children vector
          CESPredicate* parent;

          //The atom we are trying to match to this predicate
          Atom* atom_to_test;
          protected:
            //map to convert String into wildcard-element
            std::map<String, CESwildcards > stringToWildcard_;    
            GAFFCESParser* parser_;
      };
  
      //element-name of the partnerAtom and number of its connected atoms
      class CESelementConnectionPredicate : public CESPredicate
      {
        public:
          CESelementConnectionPredicate(GAFFCESParser* parser) 
            : CESPredicate(parser),
              numberOfPartners_(0), 
              elementName_("NoName") 
          {};

          ~CESelementConnectionPredicate();

          void setNumberOfPartners(Size number);
          void setElementName(String name);
          Size getNumberOfPartners();
          String getElementName();
          //check if atom matches predicate
          bool match(Atom& atom);
        protected:
          Size numberOfPartners_;
          String elementName_;
      };
  
      //element-name of the partnerAtom
      class CESelementPredicate : public CESPredicate
      {
        public:
          CESelementPredicate(GAFFCESParser* parser) 
            : CESPredicate(parser),
              elementName_("NoName") 
          {
          };

          ~CESelementPredicate();     

          void setElementName(String name);
          String getElementName();
          //check if atom matches predicate
          bool match(Atom& atom);
        protected:
          String elementName_;
      };

      //XA,XB,XC,XD,XX 
      class CESwildcardsPredicate : public CESPredicate
      {
        public:
          CESwildcardsPredicate(GAFFCESParser* parser)
            : CESPredicate(parser)
          {};

          ~CESwildcardsPredicate();

          void setWildcards(String new_wildcard);
          CESwildcards getWildcards();
          //checks if atom matches the given wildcard-element (XA, XB, XC, XD, XX) 
          bool matchWildcards(Atom& atom);
          //check if atom matches predicate
          bool match(Atom& atom);
        protected:
          CESwildcards wildcards_;
      };

      //XA,XB,XC,XD,XX and number of partnerAtoms
      class CESwildcardsConnectionPredicate : public CESPredicate
      {
        public:
          CESwildcardsConnectionPredicate(GAFFCESParser* parser) 
            : CESPredicate(parser),
              numberOfPartners_(0) 
          {};
          ~CESwildcardsConnectionPredicate();

          void setNumberOfPartners(Size number);
          void setWildcards(String new_wildcard);
          Size getNumberOfPartners();
          CESwildcards getWildcards();
          //checks if atom matches the given wildcard-element (XA, XB, XC, XD, XX) 
          bool matchWildcards(Atom& atom);
          //check if atom matches predicate
          bool match(Atom& atom);
        protected:
          CESwildcards wildcards_;
          Size numberOfPartners_;
      };

      //string is "*" which means always true
      class TruePredicate : public CESPredicate
      {
        public:
          TruePredicate(GAFFCESParser* parser)
            : CESPredicate(parser)
          {};
          ~TruePredicate() {};
          //check if atom matches predicate (always true!)
          bool match(Atom&) { return true; }
      };

      //Parser-match-Function checking if atom's environment matches the "predicate tree"
      bool match(Atom& atom);

      //initialize Set of Elementsymbols
      void initElementSymbols();
      const std::set<String>& getElementSymbols();

      GAFFCESParser();  
      GAFFCESParser(const String& cesstring);
      ~GAFFCESParser();

      //for lexer/parser
      Size read(char* buf, Size max_size);

      static State state;

      TruePredicate root;
      //fixed root of the "predicate tree"
      CESPredicate* root_predicate;
      //parent-predicate of current_predicate
      CESPredicate* current_root_predicate;
      //"predicate-node" in the "predicate tree" we actually considering
      CESPredicate* current_predicate;
    
      
      //parse chemical environment string
      bool parse(const String& cesstring);
      //check if any atom matches parsed ces_string
      bool GAFFCESatomMatcher(Atom& atom, const String& cesstring);
      //start filling the children vector for a current predicate
      void startChildPredicates();
      //end up filling the children vector for a current predicate 
      void endChildPredicates();

    protected:
      //current chemical environment string
      String cesstring_;
      //set with all valid element symbols
      std::set<String> element_symbols_;
      //for Parser/Lexer function YYINPUT
      Position read_start_;
  };
  
}

#endif