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

rotamer.cpp - Handle rotamer list data.

Copyright (C) 1998, 1999, 2000-2002 OpenEye Scientific Software, Inc.

Some portions Copyright (C) 2001-2006 by Geoffrey R. Hutchison

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/mol.h>

#include <openbabel/atom.h>

#include <openbabel/ring.h>

#include <openbabel/obiter.h>

#include <openbabel/rotamer.h>

#define OB_TITLE_SIZE     254

#define OB_BINARY_SETWORD 32

using namespace std;

namespace OpenBabel

{

  /** \class OBRotamerList rotamer.h <openbabel/rotamer.h>

      A high-level class for rotamer / conformer generation, intended mainly

      for use with the related class OBRotorList and the OBRotorRules database

      Rotamers represent conformational isomers formed simply by rotation of

      dihedral angles. On the other hand, conformers may include geometric

      relaxation (i.e., slight modification of bond lengths, bond angles, etc.)

      The following shows an example of generating 2 conformers using different

      rotor states. Similar code could be used for systematic or Monte Carlo

      conformer sampling when combined with energy evaluation (molecular

      mechanics or otherwise).

      \code

      OBRotorList rl; // used to sample all rotatable bonds via the OBRotorRules data

      // If you want to "fix" any particular atoms (i.e., freeze them in space)

      // then set up an OBBitVec of the fixed atoms and call

      // rl.SetFixAtoms(bitvec);

      rl.Setup(mol);

      // How many rotatable bonds are there?

      cerr << " Number of rotors: " << rl.Size() << endl;

      // indexed from 1, rotorKey[0] = 0

      std::vector<int> rotorKey(rl.Size() + 1, 0);

      // each entry represents the configuration of a rotor

      // e.g. indexes into OBRotor::GetResolution() -- the different angles

      //   to sample for a rotamer search

      for (unsigned int i = 0; i < rl.Size() + 1; ++i)

      rotorKey[i] = 0; // could be anything from 0 .. OBRotor->GetResolution().size()

      // -1 is for no rotation

      // The OBRotamerList can generate conformations (i.e., coordinate sets)

      OBRotamerList rotamers;

      rotamers.SetBaseCoordinateSets(mol);

      rotamers.Setup(mol, rl);

      rotamers.AddRotamer(rotorKey);

      rotorKey[1] = 2; // switch one rotor

      rotamers.AddRotamer(rotorKey);

      rotamers.ExpandConformerList(mol, mol.GetConformers());

      // change the molecule conformation

      mol.SetConformer(0); // rotorKey 0, 0, ...

      conv.Write(&mol);

      mol.SetConformer(1); // rotorKey 0, 2, ...

      \endcode

  **/

  //test byte ordering

  static int SINT = 0x00000001;

  static unsigned char *STPTR = (unsigned char*)&SINT;

  const bool SwabInt = (STPTR[0]!=0);

#if !HAVE_RINT

  inline double rint(double x)

  {

    return ( (x < 0.0) ? ceil(x-0.5) : floor(x+0.5));

  }

#endif

  void SetRotorToAngle(double *c,OBAtom **ref,double ang,vector<int> atoms);

  int Swab(int i)

  {

    unsigned char tmp[4],c;

    memcpy(tmp,(char*)&i,sizeof(int));

    c = tmp[0];

    tmp[0] = tmp[3];

    tmp[3] = c;

    c = tmp[1];

    tmp[1] = tmp[2];

    tmp[2] = c;

    memcpy((char*)&i,tmp,sizeof(int));

    return(i);

  }

  OBGenericData* OBRotamerList::Clone(OBBase* newparent) const

  {

    //Since the class contains OBAtom pointers, the new copy use

    //these from the new molecule, newparent

    OBMol* newmol = static_cast<OBMol*>(newparent);

    OBRotamerList *new_rml = new OBRotamerList;

    new_rml->_attr = _attr;

    new_rml->_type = _type;

    //Set base coordinates

    unsigned int k,l;

    vector<double*> bc;

    double *c = nullptr;

    double *cc = nullptr;

    for (k=0 ; k<NumBaseCoordinateSets() ; ++k)

      {

        c = new double [3*NumAtoms()];

        cc = GetBaseCoordinateSet(k);

        for (l=0 ; l<3*NumAtoms() ; ++l)

          c[l] = cc[l];

        bc.push_back(c);

      }

    if (NumBaseCoordinateSets())

      new_rml->SetBaseCoordinateSets(bc,NumAtoms());

    //Set reference array

    unsigned char *ref = new unsigned char [NumRotors()*4];

    if (ref)

      {

        GetReferenceArray(ref);

        new_rml->Setup(*newmol,ref,NumRotors());

        delete [] ref;

      }

    //Set Rotamers

    unsigned char *rotamers = new unsigned char [(NumRotors()+1)*NumRotamers()];

    if (rotamers)

      {

        vector<unsigned char*>::const_iterator kk;

        unsigned int idx=0;

        for (kk = _vrotamer.begin();kk != _vrotamer.end();++kk)

          {

            memcpy(&rotamers[idx],(const unsigned char*)*kk,sizeof(unsigned char)*(NumRotors()+1));

            idx += sizeof(unsigned char)*(NumRotors()+1);

          }

        new_rml->AddRotamers(rotamers,NumRotamers());

        delete [] rotamers;

      }

    return new_rml;

  }

  OBRotamerList::~OBRotamerList()

  {

    vector<unsigned char*>::iterator i;

    for (i = _vrotamer.begin();i != _vrotamer.end();++i)

      delete [] *i;

    vector<pair<OBAtom**,vector<int> > >::iterator j;

    for (j = _vrotor.begin();j != _vrotor.end();++j)

      delete [] j->first;

    //Delete the interal base coordinate list

    unsigned int k;

    for (k=0 ; k<_c.size() ; ++k)

      delete [] _c[k];

  }

  void OBRotamerList::GetReferenceArray(unsigned char *ref)const

  {

    int j;

    vector<pair<OBAtom**,vector<int> > >::const_iterator i;

    for (j=0,i = _vrotor.begin();i != _vrotor.end();++i)

      {

        ref[j++] = (unsigned char)(i->first[0])->GetIdx();

        ref[j++] = (unsigned char)(i->first[1])->GetIdx();

        ref[j++] = (unsigned char)(i->first[2])->GetIdx();

        ref[j++] = (unsigned char)(i->first[3])->GetIdx();

      }

  }

  void OBRotamerList::Setup(OBMol &mol,OBRotorList &rl)

  {

    //clear the old stuff out if necessary

    _vres.clear();

    vector<unsigned char*>::iterator j;

    for (j = _vrotamer.begin();j != _vrotamer.end();++j)

      delete [] *j;

    _vrotamer.clear();

    vector<pair<OBAtom**,vector<int> > >::iterator k;

    for (k = _vrotor.begin();k != _vrotor.end();++k)

      delete [] k->first;

    _vrotor.clear();

    _vrings.clear();

    _vringTors.clear();

    //create the new list

    OBRotor *rotor;

    vector<OBRotor*>::iterator i;

    vector<int> children;

    int ref[4];

    OBAtom **atomlist;

    for (rotor = rl.BeginRotor(i);rotor;rotor = rl.NextRotor(i))

      {

        atomlist = new OBAtom* [4];

        rotor->GetDihedralAtoms(ref);

        atomlist[0] = mol.GetAtom(ref[0]);

        atomlist[1] = mol.GetAtom(ref[1]);

        atomlist[2] = mol.GetAtom(ref[2]);

        atomlist[3] = mol.GetAtom(ref[3]);

        mol.FindChildren(children,ref[1],ref[2]);

        _vrotor.push_back(pair<OBAtom**,vector<int> > (atomlist,children));

        _vres.push_back(rotor->GetResolution());

      }

    // if the rotor list has ring bonds, build up an index

    if (rl.HasRingRotors()){

      // go through rings

      // for each step of the path, see if there's a matching rotor

      vector<int> path;

      int pSize;

      vector<double> ringTorsions;

      vector<int> ringRotors;

      FOR_RINGS_OF_MOL(r, mol)

      {

        ringTorsions.clear();

        ringRotors.clear();

        pSize = r->Size();

        if (pSize < 4)

          continue; // not rotatable

        path = r->_path;

        for (int j = 0; j < pSize; ++j) {

          double torsion = mol.GetTorsion(path[(j + pSize - 1) % pSize],

                                       path[(j + pSize) % pSize],

                                       path[(j + pSize + 1) % pSize],

                                       path[(j + pSize + 2) % pSize]);

          ringTorsions.push_back(torsion);

          // now check to see if any of these things are rotors

          int rotorIndex = -1; // not a rotor

          OBBond *bond = mol.GetBond(path[(j + pSize) % pSize], path[(j + pSize + 1) % pSize]);

          for (rotor = rl.BeginRotor(i);rotor;rotor = rl.NextRotor(i))

            {

              if (bond != rotor->GetBond())

                continue; // no match at all

              // Central bond matches, make sure 1..4 atoms are in the path

              rotor->GetDihedralAtoms(ref);

              if ( (ref[0] == path[(j + pSize - 1) % pSize] &&

                    ref[3] == path[(j + pSize + 2) % pSize])

                   ||

                   (ref[3] == path[(j + pSize - 1) % pSize] &&

                    ref[0] == path[(j + pSize + 2) % pSize]) ) {

                rotorIndex = rotor->GetIdx();

              }

            } // end checking all the rotors

          ringRotors.push_back(rotorIndex); // could be -1 if it's not rotatable

        }

        _vringTors.push_back(ringTorsions);

        _vrings.push_back(ringRotors);

      } // finished with the rings

    } // if (ring rotors)

    vector<double>::iterator n;

    vector<vector<double> >::iterator m;

    for (m = _vres.begin();m != _vres.end();++m)

      for (n = m->begin();n != m->end();++n)

        *n *= RAD_TO_DEG;

  }

  void OBRotamerList::Setup(OBMol &mol,unsigned char *ref,int nrotors)

  {

    //clear the old stuff out if necessary

    _vres.clear();

    vector<unsigned char*>::iterator j;

    for (j = _vrotamer.begin();j != _vrotamer.end();++j)

      delete [] *j;

    _vrotamer.clear();

    vector<pair<OBAtom**,vector<int> > >::iterator k;

    for (k = _vrotor.begin();k != _vrotor.end();++k)

      delete [] k->first;

    _vrotor.clear();

    _vrings.clear();

    _vringTors.clear();

    //create the new list

    int i;

    vector<int> children;

    int refatoms[4];

    OBAtom **atomlist;

    for (i = 0; i < nrotors; ++i)

      {

        atomlist = new OBAtom* [4];

        refatoms[0] = (int)ref[i*4  ];

        refatoms[1] = (int)ref[i*4+1];

        refatoms[2] = (int)ref[i*4+2];

        refatoms[3] = (int)ref[i*4+3];

        mol.FindChildren(children,refatoms[1],refatoms[2]);

        atomlist[0] = mol.GetAtom(refatoms[0]);

        atomlist[1] = mol.GetAtom(refatoms[1]);

        atomlist[2] = mol.GetAtom(refatoms[2]);

        atomlist[3] = mol.GetAtom(refatoms[3]);

        _vrotor.push_back(pair<OBAtom**,vector<int> > (atomlist,children));

      }

  }

  void OBRotamerList::AddRotamer(double *c)

  {

    // TODO: consider implementing periodic boundary conditions

    int idx,size;

    double angle,res=255.0/360.0;

    vector3 v1,v2,v3,v4;

    unsigned char *rot = new unsigned char [_vrotor.size()+1];

    rot[0] = (char) 0;

    vector<pair<OBAtom**,vector<int> > >::iterator i;

    for (size=1,i = _vrotor.begin();i != _vrotor.end();++i,++size)

      {

        idx = (i->first[0])->GetCoordinateIdx();

        v1.Set(c[idx],c[idx+1],c[idx+2]);

        idx = (i->first[1])->GetCoordinateIdx();

        v2.Set(c[idx],c[idx+1],c[idx+2]);

        idx = (i->first[2])->GetCoordinateIdx();

        v3.Set(c[idx],c[idx+1],c[idx+2]);

        idx = (i->first[3])->GetCoordinateIdx();

        v4.Set(c[idx],c[idx+1],c[idx+2]);

        angle = CalcTorsionAngle(v1,v2,v3,v4);

        while (angle < 0.0)

          angle += 360.0;

        while (angle > 360.0)

          angle -= 360.0;

        rot[size] = (unsigned char)rint(angle*res);

      }

    _vrotamer.push_back(rot);

  }

  void OBRotamerList::AddRotamer(int *arr)

  {

    unsigned int i;

    double angle,res=255.0/360.0;

    unsigned char *rot = new unsigned char [_vrotor.size()+1];

    rot[0] = (unsigned char)arr[0];

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

      {

        angle = _vres[i][arr[i+1]];

        while (angle < 0.0)

          angle += 360.0;

        while (angle > 360.0)

          angle -= 360.0;

        rot[i+1] = (unsigned char)rint(angle*res);

      }

    _vrotamer.push_back(rot);

  }

  void OBRotamerList::AddRotamer(std::vector<int> arr)

  {

    unsigned int i;

    double angle,res=255.0/360.0;

    if (arr.size() != (_vrotor.size() + 1))

      return; // wrong size key

    // gotta check for weird ring torsion combinations

    if (_vrings.size()) {

      // go through each ring and update the possible torsions

      for (unsigned int j = 0; j < _vrings.size(); ++j) {

        vector<int> path = _vrings[j];

        double torsionSum = 0.0;

        // go around the loop and add up the torsions

        for (unsigned int i = 0; i < path.size(); ++i) {

          if (path[i] == -1) {

            // not a rotor, use the fixed value

            torsionSum += _vringTors[j][i];

            continue;

          }

          // what angle are we trying to use with this key?

          angle = _vres[ path[i] ][arr[ path[i]+1 ]]*res;

          while (angle < 0.0)

            angle += 360.0;

          while (angle > 360.0)

            angle -= 360.0;

          // update the ring torsion for this setting

          _vringTors[j][i] = angle;

          torsionSum += angle;

        }

        // if the sum of the ring torsions is not ~0, bad move

        if (fabs(torsionSum) > 45.0) {

          //          cerr << " Bad move! " << fabs(torsionSum) << endl;

          return; // don't make the move

        }

        //        cerr << " Good move!" << endl;

      }

    }

    unsigned char *rot = new unsigned char [_vrotor.size()+1];

    rot[0] = (unsigned char)arr[0];

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

      {

        angle = _vres[i][arr[i+1]];

        while (angle < 0.0)

          angle += 360.0;

        while (angle > 360.0)

          angle -= 360.0;

        rot[i+1] = (unsigned char)rint(angle*res);

      }

    _vrotamer.push_back(rot);

  }

  void OBRotamerList::AddRotamer(unsigned char *arr)

  {

    unsigned int i;

    double angle,res=255.0/360.0;

    unsigned char *rot = new unsigned char [_vrotor.size()+1];

    rot[0] = (unsigned char)arr[0];

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

      {

        angle = _vres[i][(int)arr[i+1]];

        while (angle < 0.0)

          angle += 360.0;

        while (angle > 360.0)

          angle -= 360.0;

        rot[i+1] = (unsigned char)rint(angle*res);

      }

    _vrotamer.push_back(rot);

  }

  void OBRotamerList::AddRotamers(unsigned char *arr,int nrotamers)

  {

    unsigned int size;

    int i;

    size = (unsigned int)_vrotor.size()+1;

    for (i = 0;i < nrotamers;++i)

      {

        unsigned char *rot = new unsigned char [size];

        memcpy(rot,&arr[i*size],sizeof(char)*size);

        _vrotamer.push_back(rot);

      }

  }

  void OBRotamerList::ExpandConformerList(OBMol &mol,vector<double*> &clist)

  {

    vector<double*> tmpclist = CreateConformerList(mol);

    //transfer the conf list

    vector<double*>::iterator k;

    for (k = clist.begin();k != clist.end();++k)

      delete [] *k;

    clist = tmpclist;

  }

  //! Create a conformer list using the internal base set of coordinates

  vector<double*> OBRotamerList::CreateConformerList(OBMol& mol)

  {

    unsigned int j;

    double angle,invres=360.0/255.0;

    unsigned char *conf;

    vector<double*> tmpclist;

    vector<unsigned char*>::iterator i;

    for (i = _vrotamer.begin();i != _vrotamer.end();++i)

      {

        conf = *i;

        double *c = new double [mol.NumAtoms()*3];

        memcpy(c,_c[(int)conf[0]],sizeof(double)*mol.NumAtoms()*3);

        for (j = 0;j < _vrotor.size();++j)

          {

            angle = invres*((double)conf[j+1]);

            if (angle > 180.0)

              angle -= 360.0;

            SetRotorToAngle(c,_vrotor[j].first,angle,_vrotor[j].second);

          }

        tmpclist.push_back(c);

      }

    return tmpclist;

  }

  //! Change the current coordinate set

  //! \since version 2.2

  bool OBRotamerList::SetCurrentCoordinates(OBMol &mol, std::vector<int> arr)

  {

    double angle;

    if (arr.size() != (_vrotor.size() + 1))

      return false; // wrong size key

    // gotta check for weird ring torsion combinations

    if (_vrings.size()) {

      // go through each ring and update the possible torsions

      for (unsigned int j = 0; j < _vrings.size(); ++j) {

        vector<int> path = _vrings[j];

        double torsionSum = 0.0;

        // go around the loop and add up the torsions

        for (unsigned int i = 0; i < path.size(); ++i) {

          if (path[i] == -1) {

            // not a rotor, use the fixed value

            torsionSum += _vringTors[j][i];

            continue;

          }

          // what angle are we trying to use with this key?

          angle = _vres[ path[i] ][arr[ path[i]+1 ]];

          while (angle < 0.0)

            angle += 360.0;

          while (angle > 360.0)

            angle -= 360.0;

          // update the ring torsion for this setting

          _vringTors[j][i] = angle;

          torsionSum += angle;

        }

        // if the sum of the ring torsions is not ~0, bad move

        if (fabs(torsionSum) > 45.0) {

          //          cerr << " Bad move!" << endl;

          return false; // don't make the move

        }

      }

    }

    double *c = mol.GetCoordinates();

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

      {

        if (arr[i+1] == -1) // skip this rotor

          continue;

        else {

          angle = _vres[i][arr[i+1]];

          while (angle < 0.0)

            angle += 360.0;

          while (angle > 360.0)

            angle -= 360.0;

          SetRotorToAngle(c,_vrotor[i].first,angle,_vrotor[i].second);

        } // set an angle

      } // for rotors

    return true;

  }

  void OBRotamerList::SetBaseCoordinateSets(OBMol& mol)

  {

    SetBaseCoordinateSets(mol.GetConformers(), mol.NumAtoms());

  }

  //Copies the coordinates in bc, NOT the pointers, into the object

  void OBRotamerList::SetBaseCoordinateSets(vector<double*> bc, unsigned int N)

  {

    unsigned int i,j;

    //Clear out old data

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

      delete [] _c[i];

    _c.clear();

    //Copy new data

    double *c  = nullptr;

    double *cc = nullptr;

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

      {

        c = new double [3*N];

        cc = bc[i];

        for (j=0 ; j<3*N ; ++j)

          c[j] = cc[j];

        _c.push_back(c);

      }

    _NBaseCoords = N;

  }

  //! Rotate the coordinates of 'atoms'

  //! such that tor == ang.

  //! Atoms in 'tor' should be ordered such that the 3rd atom is

  //! the pivot around which atoms rotate (ang is in degrees)

  //! \todo This code is identical to OBMol::SetTorsion() and should be combined

  void SetRotorToAngle(double *c, OBAtom **ref,double ang,vector<int> atoms)

  {

    double v1x,v1y,v1z,v2x,v2y,v2z,v3x,v3y,v3z;

    double c1x,c1y,c1z,c2x,c2y,c2z,c3x,c3y,c3z;

    double c1mag,c2mag,radang,costheta,m[9];

    double x,y,z,mag,rotang,sn,cs,t,tx,ty,tz;

    int tor[4];

    tor[0] = ref[0]->GetCoordinateIdx();

    tor[1] = ref[1]->GetCoordinateIdx();

    tor[2] = ref[2]->GetCoordinateIdx();

    tor[3] = ref[3]->GetCoordinateIdx();

    //

    //calculate the torsion angle

    //

    v1x = c[tor[0]]   - c[tor[1]];   v2x = c[tor[1]]   - c[tor[2]];

    v1y = c[tor[0]+1] - c[tor[1]+1]; v2y = c[tor[1]+1] - c[tor[2]+1];

    v1z = c[tor[0]+2] - c[tor[1]+2]; v2z = c[tor[1]+2] - c[tor[2]+2];

    v3x = c[tor[2]]   - c[tor[3]];

    v3y = c[tor[2]+1] - c[tor[3]+1];

    v3z = c[tor[2]+2] - c[tor[3]+2];

    c1x = v1y*v2z - v1z*v2y;   c2x = v2y*v3z - v2z*v3y;

    c1y = -v1x*v2z + v1z*v2x;  c2y = -v2x*v3z + v2z*v3x;

    c1z = v1x*v2y - v1y*v2x;   c2z = v2x*v3y - v2y*v3x;

    c3x = c1y*c2z - c1z*c2y;

    c3y = -c1x*c2z + c1z*c2x;

    c3z = c1x*c2y - c1y*c2x;

    c1mag = c1x*c1x + c1y*c1y + c1z*c1z;

    c2mag = c2x*c2x + c2y*c2y + c2z*c2z;

    if (c1mag*c2mag < 0.01) costheta = 1.0; //avoid div by zero error

    else costheta = (c1x*c2x + c1y*c2y + c1z*c2z)/(sqrt(c1mag*c2mag));

    if (costheta < -0.999999) costheta = -0.999999;

    if (costheta >  0.999999) costheta =  0.999999;

    if ((v2x*c3x + v2y*c3y + v2z*c3z) > 0.0) radang = -acos(costheta);

    else                                     radang = acos(costheta);

    //

    // now we have the torsion angle (radang) - set up the rot matrix

    //

    //find the difference between current and requested

    rotang = (DEG_TO_RAD*ang) - radang;

    sn = sin(rotang); cs = cos(rotang);t = 1 - cs;

    //normalize the rotation vector

    mag = sqrt(v2x*v2x + v2y*v2y + v2z*v2z);

    if (mag < 0.1) mag = 0.1; // avoid divide by zero error

    x = v2x/mag; y = v2y/mag; z = v2z/mag;

    //set up the rotation matrix

    m[0]= t*x*x + cs;     m[1] = t*x*y + sn*z;  m[2] = t*x*z - sn*y;

    m[3] = t*x*y - sn*z;  m[4] = t*y*y + cs;    m[5] = t*y*z + sn*x;

    m[6] = t*x*z + sn*y;  m[7] = t*y*z - sn*x;  m[8] = t*z*z + cs;

    //

    //now the matrix is set - time to rotate the atoms

    //

    tx = c[tor[1]];ty = c[tor[1]+1];tz = c[tor[1]+2];

    vector<int>::iterator i;int j;

    for (i = atoms.begin();i != atoms.end();++i)

      {

        j = ((*i)-1)*3;

        c[j] -= tx;c[j+1] -= ty;c[j+2]-= tz;

        x = c[j]*m[0] + c[j+1]*m[1] + c[j+2]*m[2];

        y = c[j]*m[3] + c[j+1]*m[4] + c[j+2]*m[5];

        z = c[j]*m[6] + c[j+1]*m[7] + c[j+2]*m[8];

        c[j] = x; c[j+1] = y; c[j+2] = z;

        c[j] += tx;c[j+1] += ty;c[j+2] += tz;

      }

  }

  int PackCoordinate(double c[3],double max[3])

  {

    int tmp;

    double cf;

    cf = c[0];

    tmp  = ((int)(cf*max[0])) << 20;

    cf = c[1];

    tmp |= ((int)(cf*max[1])) << 10;

    cf = c[2];

    tmp |= ((int)(cf*max[2]));

    return(tmp);

  }

  void UnpackCoordinate(double c[3],double max[3],int tmp)

  {

    double cf;

    cf = (double)(tmp>>20);

    c[0] = cf;

    c[0] *= max[0];

    cf = (double)((tmp&0xffc00)>>10);

    c[1] = cf;

    c[1] *= max[1];

    cf = (double)(tmp&0x3ff);

    c[2] = cf;

    c[2] *= max[2];

  }

} //namespace OpenBabel

//! \file rotamer.cpp

//! \brief Handle rotamer list data.