示例#1
0
文件: patmake.cpp 项目: cambDI/camb
void convertMolfile (char *path, char *filename, FileOutput &cpp_file)
{
   FileScanner molfile("%s\\%s", path, filename);
   MolfileLoader mf_loader(molfile);
   Molecule mol;
   QS_DEF(Array<int>, edges);

   printf("%s\n", filename);

   mf_loader.loadMolecule(mol, true);

   BiconnectedDecomposer bd(mol); 

   if (bd.decompose() != 1)
   {
      printf("Error: %s is not biconnected\n", filename);
      return;
   }

   int i, j;

   edges.clear_reserve(mol.edgeCount());

   for (i = mol.edgeBegin() ; i < mol.edgeEnd(); i = mol.edgeNext(i))
      edges.push(i);

   edges.qsort(edge_cmp, &mol);

   const Edge &edge = mol.getEdge(edges[edges.size() / 2]);

   Vec3f v1 = mol.getAtomPos(edge.beg);
   Vec3f v2 = mol.getAtomPos(edge.end);

   v1.z = 0.f;
   v2.z = 0.f;

   float scale = Vec3f::dist(v1, v2);

   if (scale < 0.0001f)
   {
      printf("Error: %s has zero bond\n", filename);
      return;
   }

   scale = 1.f / scale;

   int first_idx = mol.vertexBegin();
   Vec3f pos = mol.getAtomPos(first_idx);

   for (i = mol.vertexNext(first_idx); i < mol.vertexEnd(); i = mol.vertexNext(i))
   {
      if (mol.getAtomPos(i).y < pos.y)
      {
         pos = mol.getAtomPos(i);
         first_idx = i;
      }
   }


   for (i = mol.vertexBegin() ; i < mol.vertexEnd(); i = mol.vertexNext(i))
   {
      mol.getAtom2(i).pos.sub(pos);
      mol.getAtom2(i).pos.scale(scale);
   }

   char buf[1024];

   sprintf_s(buf, "BEGIN_PATTERN(\"%s\")", filename);
   cpp_file.writeStringCR(buf);   

   for (i = mol.vertexBegin(); i < mol.vertexEnd(); i = mol.vertexNext(i))
   {
      sprintf_s(buf, "   ADD_ATOM(%d, %ff, %ff)", i, mol.getAtomPos(i).x, mol.getAtomPos(i).y);
      cpp_file.writeStringCR(buf);   
   }

   for (i = mol.edgeBegin(); i < mol.edgeEnd(); i = mol.edgeNext(i))
   {
      const Edge &edge = mol.getEdge(i);
      int type = mol.getBond(i).type;
      int qtype = mol.getQueryBond(i).type;

      sprintf_s(buf, "   ADD_BOND(%d, %d, %d)", edge.beg, edge.end, qtype != 0 ? qtype : type);
      cpp_file.writeStringCR(buf);   
   }

   Vec2f v, inter;
   Vec2f pos_i;
   int idx = mol.vertexCount();

   i = first_idx;

   float max_angle, cur_angle;
   float i_angle = 0;
   int next_nei = 0;
   int point_idx = 0;

   pos_i.set(mol.getAtomPos(i).x, mol.getAtomPos(i).y);

   while (true)
   {
      const Vertex &vert = mol.getVertex(i);

      if (i != first_idx)
      {
         v.set(pos_i.x, pos_i.y);
         pos_i.set(mol.getAtomPos(i).x, mol.getAtomPos(i).y);
         v.sub(pos_i);

         i_angle = v.tiltAngle2();
      } else if (point_idx > 0)
         break;

      sprintf_s(buf, "   OUTLINE_POINT(%d, %ff, %ff)", point_idx++, pos_i.x, pos_i.y);
      cpp_file.writeStringCR(buf);

      max_angle = 0.f;

      for (j = vert.neiBegin(); j < vert.neiEnd(); j = vert.neiNext(j))
      {
         const Vec3f &pos_nei = mol.getAtomPos(vert.neiVertex(j));

         v.set(pos_nei.x - pos_i.x, pos_nei.y - pos_i.y);

         cur_angle = v.tiltAngle2() - i_angle;

         if (cur_angle < 0.f)
            cur_angle += 2 * PI;

         if (max_angle < cur_angle)
         {
            max_angle = cur_angle;
            next_nei = j;
         }
      }
      
      i = vert.neiVertex(next_nei);

      float dist, min_dist = 0.f;
      int int_edge;
      Vec2f cur_v1 = pos_i;
      Vec2f cur_v2(mol.getAtomPos(i).x, mol.getAtomPos(i).y);

      while (min_dist < 10000.f)
      {
         min_dist = 10001.f;

         for (j = mol.edgeBegin(); j < mol.edgeEnd(); j = mol.edgeNext(j))
         {
            const Edge &edge = mol.getEdge(j);
            Vec2f cur_v3(mol.getAtomPos(edge.beg).x, mol.getAtomPos(edge.beg).y);
            Vec2f cur_v4(mol.getAtomPos(edge.end).x, mol.getAtomPos(edge.end).y);

            if (Vec2f::intersection(cur_v1, cur_v2, cur_v3, cur_v4, v))
               if ((dist = Vec2f::dist(cur_v1, v)) < min_dist)
               {
                  inter = v;
                  min_dist = dist;
                  int_edge = j;
               }
         }

         if (min_dist < 10000.f)
         {
            sprintf_s(buf, "   OUTLINE_POINT(%d, %ff, %ff)", point_idx++, v.x, v.y);
            cpp_file.writeStringCR(buf);   

            const Edge &edge = mol.getEdge(int_edge);
            Vec2f cur_v3(mol.getAtomPos(edge.beg).x, mol.getAtomPos(edge.beg).y);
            Vec2f cur_v4(mol.getAtomPos(edge.end).x, mol.getAtomPos(edge.end).y);

            Vec2f cur_v1v;
            Vec2f cur_v3v;
            Vec2f cur_v4v;

            cur_v1v.diff(cur_v1, inter);
            cur_v3v.diff(cur_v3, inter);
            cur_v4v.diff(cur_v4, inter);

            float angle1 = cur_v1v.tiltAngle2();
            float angle3 = cur_v3v.tiltAngle2() - angle1;
            float angle4 = cur_v4v.tiltAngle2() - angle1;

            if (angle3 < 0)
               angle3 += 2 * PI;
            if (angle4 < 0)
               angle4 += 2 * PI;

            cur_v1 = inter;

            if (angle3 > angle4)
            {
               cur_v2 = cur_v3;
               i = edge.beg;
            } else
            {
               cur_v2 = cur_v4;
               i = edge.end;
            }
         }
      }
   }

   cpp_file.writeStringCR("END_PATTERN()");   
}
示例#2
0
void CrfLoader::_loadMolecule (Molecule &molecule)
{
   Obj<CmfLoader> loader;
   int i;

   if (_decoder.get() != 0)
      loader.create(_decoder.ref());
   else
      loader.create(_scanner);

   QS_DEF(Array<int>, atom_flags);
   QS_DEF(Array<int>, bond_flags);

   loader->atom_flags = &atom_flags;
   loader->bond_flags = &bond_flags;
   loader->version = version;
   loader->loadMolecule(molecule);
   bool has_mapping = loader->has_mapping;

   if (_atom_stereo_flags != 0)
   {
      _atom_stereo_flags->clear_resize(molecule.vertexCount());
      _atom_stereo_flags->zerofill();
      for (i = 0; i < molecule.vertexCount(); i++)
      {
         int idx = i;
         if (has_mapping)
            idx = loader->inv_atom_mapping_to_restore[i];
         if (atom_flags[i] & 1)
            _atom_stereo_flags->at(idx) |= STEREO_RETAINS;
         if (atom_flags[i] & 2)
            _atom_stereo_flags->at(idx) |= STEREO_INVERTS;
      }
   }

   if (_bond_rc_flags != 0)
   {
      _bond_rc_flags->clear_resize(molecule.edgeCount());
      _bond_rc_flags->zerofill();

      for (i = 0; i < molecule.edgeCount(); i++)
      {
         int idx = i;
         if (has_mapping)
            idx = loader->inv_bond_mapping_to_restore[i];

         if (bond_flags[i] & 1)
            _bond_rc_flags->at(idx) |= RC_UNCHANGED;
         if (bond_flags[i] & 2)
            _bond_rc_flags->at(idx) |= RC_MADE_OR_BROKEN;
         if (bond_flags[i] & 4)
            _bond_rc_flags->at(idx) |= RC_ORDER_CHANGED;
      }
   }

   if (_aam != 0)
   {
      _aam->clear_resize(molecule.vertexCount());
      _aam->zerofill();
      for (i = 0; i < molecule.vertexCount(); i++)
      {
         int value;

         if (_decoder.get() != 0)
            value = _decoder->get();
         else
            value = _scanner.readByte();

         int idx = i;
         if (has_mapping)
            idx = loader->inv_atom_mapping_to_restore[i];
         _aam->at(idx) = value - 1;
      }
   }

   if (xyz_scanner != 0)
      loader->loadXyz(*xyz_scanner);
}