/**********************************************************************

finger2.cpp: fingerprint2 definition and implementation.

Copyright (C) 2005 Chris Morley

This file is part of the Open Babel project.

For more information, see <http://openbabel.org/>

This program is free software; you can redistribute it and/or modify

it under the terms of the GNU General Public License as published by

the Free Software Foundation version 2 of the License.

This program is distributed in the hope that it will be useful,

but WITHOUT ANY WARRANTY; without even the implied warranty of

MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the

GNU General Public License for more details.

***********************************************************************/

#include <openbabel/babelconfig.h>

#include <openbabel/oberror.h>

#include <openbabel/mol.h>

#include <openbabel/atom.h>

#include <openbabel/bond.h>

#include <openbabel/fingerprint.h>

#include <set>

#include <vector>

#include <algorithm>

#include <openbabel/elements.h>

using namespace std;

namespace OpenBabel

{

/// \brief Fingerprint based on linear fragments up to 7 atoms ID="FP2"

class fingerprint2 : public OBFingerprint

{

public:

  fingerprint2(const char* ID, bool IsDefault=false)

    : OBFingerprint(ID, IsDefault), _flags(0){};

  const char* Description() override

  { return "Indexes linear fragments up to 7 atoms."

    "\n1021 bits.\n"

    "Similar to Daylight fingerprints\n"

    "A molecule structure is analysed to identify linear fragments of length\n"

    "from one to Max_Fragment_Size = 7 atoms but single atom fragments of C,N,and O\n"

    "are ignored. A fragment is terminated when the atoms form a ring.\n"

    "For each of these fragments the atoms, bonding and whether they constitute\n"

    "a complete ring is recorded and saved in a std::set, so that there is\n"

    "only one of each fragment type. Chemically identical versions, i.e. ones with\n"

    "the atoms listed in reverse order and rings listed starting at different\n"

    "atoms, are identified and only a single canonical fragment is retained\n"

    "Each remaining fragment is assigned a hash number from 0 to 1020 which is\n"

    "used to set a bit in a 1024 bit vector.\n"

    "For further details see:\n"

    "http://baoilleach.blogspot.co.uk/2012/01/visualising-fragments-in-path-based.html \n"  

  ;}

  //Calculates the fingerprint

  bool GetFingerprint(OBBase* pOb, vector<unsigned int>&fp, int nbits=0) override;

  /// \returns fragment info unless SetFlags(OBFingerprint::FPT_NOINFO) has been called before GetFingerprint() called. 

  /** Structure of a fragment (vector<int>)

   For a complete ring: last atom bonded to first atom

      bo(0)(n), atno(1), bo(1)(2), atno(2), bo(2)(3),...atno(n)

   For the rest, even when stopped by encountering atoms already visited

         0    , atno(1), bo(1)(2), atno(2), bo(2)(3),...atno(n)

  **/

  std::string DescribeBits(const std::vector<unsigned int> /*fp*/, bool /*bSet*/ = true) override

  { return _ss.str(); }

  unsigned int Flags() override { return _flags; }

  void SetFlags(unsigned int f) override { _flags=f; }

private:

  typedef std::set<std::vector<int> > Fset;

  typedef std::set<std::vector<int> >::iterator SetItr;

  void getFragments(std::vector<int> levels, std::vector<int> curfrag,

      int level, OBAtom* patom, OBBond* pbond);

  void DoReverses();

  void DoRings();

  unsigned int CalcHash(const std::vector<int>& frag);

  void PrintFpt(const std::vector<int>& f, int hash=0);

  Fset fragset;

  Fset ringset;

  stringstream _ss;

  unsigned int _flags;

};

//***********************************************

//Make a global instance

fingerprint2 thefingerprint2("FP2",true);

//***********************************************

/*! class fingerprint2

Similar to Fabien Fontain's fingerprint class, with a slightly improved

algorithm, but re-written using STL which makes it shorter.

*/

bool fingerprint2::GetFingerprint(OBBase* pOb, vector<unsigned int>&fp, int nbits)

{

  OBMol* pmol = dynamic_cast<OBMol*>(pOb);

  if(!pmol) return false;

  fp.resize(1024/Getbitsperint());

  fragset.clear();//needed because now only one instance of fp class

  ringset.clear();

  //identify fragments starting at every atom

  OBAtom *patom;

  vector<OBNodeBase*>::iterator i;

  for (patom = pmol->BeginAtom(i);patom;patom = pmol->NextAtom(i))

  {

    if(patom->GetAtomicNum() == OBElements::Hydrogen) continue;

    vector<int> curfrag;

    vector<int> levels(pmol->NumAtoms());

    getFragments(levels, curfrag, 1, patom, nullptr);

  }

//  TRACE("%s %d frags before; ",pmol->GetTitle(),fragset.size());

  //Ensure that each chemically identical fragment is present only in a single

  DoRings();

  DoReverses();

  SetItr itr;

  _ss.str("");

  for(itr=fragset.begin();itr!=fragset.end();++itr)

  {

    //Use hash of fragment to set a bit in the fingerprint

    int hash = CalcHash(*itr);

    SetBit(fp,hash);

    if(!(Flags() & FPT_NOINFO))

      PrintFpt(*itr,hash);

  }

  if(nbits)

    Fold(fp, nbits);

//  TRACE("%d after\n",fragset.size());

  return true;

}

//////////////////////////////////////////////////////////

void fingerprint2::getFragments(vector<int> levels, vector<int> curfrag,

          int level, OBAtom* patom, OBBond* pbond)

{

  //Recursive routine to analyse schemical structure and populate fragset and ringset

  //Hydrogens,charges(except dative bonds), spinMultiplicity ignored

  const int Max_Fragment_Size = 7;

  int bo=0;

  if(pbond)

  {

    bo = pbond->IsAromatic() ? 5 : pbond->GetBondOrder();

//    OBAtom* pprevat = pbond->GetNbrAtom(patom);

//    if(patom->GetFormalCharge() && (patom->GetFormalCharge() == -pprevat->GetFormalCharge()))

//      ++bo; //coordinate (dative) bond eg C[N+]([O-])=O is seen as CN(=O)=O

  }

  curfrag.push_back(bo);

  curfrag.push_back(patom->GetAtomicNum());

  levels[patom->GetIdx()-1] = level;

  vector<OBBond*>::iterator itr;

  OBBond *pnewbond;

//  PrintFpt(curfrag,(int)patom);

  for (pnewbond = patom->BeginBond(itr);pnewbond;pnewbond = patom->NextBond(itr))

  {

    if(pnewbond==pbond) continue; //don't retrace steps

    OBAtom* pnxtat = pnewbond->GetNbrAtom(patom);

    if(pnxtat->GetAtomicNum() == OBElements::Hydrogen) continue;

    int atlevel = levels[pnxtat->GetIdx()-1];

    if(atlevel) //ring

    {

      if(atlevel==1)

      {

        //If complete ring (last bond is back to starting atom) add bond at front

        //and save in ringset

        curfrag[0] = pnewbond->IsAromatic() ? 5 : pnewbond->GetBondOrder();

        ringset.insert(curfrag);

        curfrag[0] = 0;

      }

    }

    else //no ring

    {

      if(level<Max_Fragment_Size)

      {

//        TRACE("level=%d size=%d %p frag[0]=%p\n",level, curfrag.size(),&curfrag, &(curfrag[0]));

        //Do the next atom; levels, curfrag are passed by value and hence copied

        getFragments(levels, curfrag, level+1, pnxtat, pnewbond);

      }

    }

  }

  //do not save C,N,O single atom fragments

  if(curfrag[0]==0 &&

    (level>1 || patom->GetAtomicNum()>8  || patom->GetAtomicNum()<6))

  {

    fragset.insert(curfrag); //curfrag ignored if an identical fragment already present

//    PrintFpt(curfrag,level);

  }

}

///////////////////////////////////////////////////

void fingerprint2::DoReverses()

{

  SetItr itr;

  for(itr=fragset.begin();itr!=fragset.end();)

  {

    //Reverse the order of the atoms, add the smallest fragment and remove the larger

    SetItr titr = itr++; //Ensure have valid next iterator in case current one is erased

    vector<int> t1(*titr); //temporary copy

    reverse(t1.begin()+1, t1.end()); //(leave 0 at front alone)

    if(t1!=*titr)

    {

      //Add the larger fragment and delete the smaller

      if(t1>*titr)

      {

        fragset.erase(titr);

        fragset.insert(t1);

      }

      else

        fragset.erase(t1);

    }

  }

}

///////////////////////////////////////////////////

void fingerprint2::DoRings()

{

  //For each complete ring fragment, find its largest chemically identical representation

  //by rotating and reversing, and insert into the main set of fragments

  SetItr itr;

  for(itr=ringset.begin();itr!=ringset.end();++itr)

  {

    vector<int> t1(*itr); //temporary copy

    vector<int> maxring(*itr); //the current largest vector

    unsigned int i;

    for(i=0;i<t1.size()/2;++i)

    {

      //rotate atoms in ring

      rotate(t1.begin(),t1.begin()+2,t1.end());

      if(t1>maxring)

        maxring=t1;

      //reverse the direction around ring

      vector<int> t2(t1);

      reverse(t2.begin()+1, t2.end());

      if(t2>maxring)

        maxring=t2;

    }

    fragset.insert(maxring);

    //PrintFpt(maxring,0);

  }

}

//////////////////////////////////////////////////////////

unsigned int fingerprint2::CalcHash(const vector<int>& frag)

{

  //Something like... whole of fragment treated as a binary number modulus 1021

  const int MODINT = 108; //2^32 % 1021

  unsigned int hash=0;

  for(unsigned i=0;i<frag.size();++i)

    hash= (hash*MODINT + (frag[i] % 1021)) % 1021;

  return hash;

}

void fingerprint2::PrintFpt(const vector<int>& f, int hash)

{

  unsigned int i;

  for(i=0;i<f.size();++i)

    _ss  << f[i] << " ";

  _ss << "<" << hash << ">" << endl;

}

} //namespace OpenBabel

//! \file finger2.cpp

//! \brief fingerprint2 definition and implementation