io_mesh_atomic/pdb_export.py

   1 # ##### BEGIN GPL LICENSE BLOCK #####
   2 #
   3 #  This program is free software; you can redistribute it and/or
   4 #  modify it under the terms of the GNU General Public License
   5 #  as published by the Free Software Foundation; either version 2
   6 #  of the License, or (at your option) any later version.
   7 #
   8 #  This program is distributed in the hope that it will be useful,
   9 #  but WITHOUT ANY WARRANTY; without even the implied warranty of
  10 #  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
  11 #  GNU General Public License for more details.
  12 #
  13 #  You should have received a copy of the GNU General Public License
  14 #  along with this program; if not, write to the Free Software Foundation,
  15 #  Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
  16 #
  17 # ##### END GPL LICENSE BLOCK #####
  18
  19 import bpy
  20 from io_mesh_atomic.pdb_import import ELEMENTS_DEFAULT
  21
  22 class AtomPropExport(object):
  23     __slots__ = ('element', 'location')
  24     def __init__(self, element, location):
  25         self.element  = element
  26         self.location = location
  27
  28
  29 def export_pdb(obj_type, filepath_pdb):
  30
  31     list_atoms = []
  32     for obj in bpy.context.selected_objects:
  33
  34         if "STICK" in obj.name.upper():
  35             continue
  36
  37         if obj.type not in {'MESH', 'SURFACE', 'META'}:
  38             continue
  39
  40         name = ""
  41         for element in ELEMENTS_DEFAULT:
  42             if element[1] in obj.name:
  43                 if element[2] == "Vac":
  44                     name = "X"
  45                 else:
  46                     name = element[2]
  47
  48         if name == "":
  49             if obj_type == "0":
  50                 name = "?"
  51             else:
  52                 continue
  53
  54         if len(obj.children) != 0:
  55             for vertex in obj.data.vertices:
  56                 location = obj.matrix_world @ vertex.co
  57                 list_atoms.append(AtomPropExport(name, location))
  58         else:
  59             if not obj.parent:
  60                 location = obj.location
  61                 list_atoms.append(AtomPropExport(name, location))
  62
  63     pdb_file_p = open(filepath_pdb, "w")
  64     pdb_file_p.write("REMARK This pdb file has been created with Blender "
  65                      "and the addon Atomic Blender - PDB\n"
  66                      "REMARK For more details see the wiki pages of Blender.\n"
  67                      "REMARK\n"
  68                      "REMARK\n")
  69
  70     for i, atom in enumerate(list_atoms):
  71         string = "ATOM %6d%3s%24.3f%8.3f%8.3f%6.2f%6.2f%12s\n" % (
  72                                       i, atom.element,
  73                                       atom.location[0],
  74                                       atom.location[1],
  75                                       atom.location[2],
  76                                       1.00, 1.00, atom.element)
  77         pdb_file_p.write(string)
  78
  79     pdb_file_p.close()
  80
  81     return True