io_mesh_atomic/pdb_export.py

   1 # SPDX-FileCopyrightText: 2019-2022 Blender Foundation
   2 #
   3 # SPDX-License-Identifier: GPL-2.0-or-later
   4
   5 import bpy
   6 from io_mesh_atomic.pdb_import import ELEMENTS_DEFAULT
   7
   8 class AtomPropExport(object):
   9     __slots__ = ('element', 'location')
  10     def __init__(self, element, location):
  11         self.element  = element
  12         self.location = location
  13
  14
  15 def export_pdb(obj_type, filepath_pdb):
  16
  17     list_atoms = []
  18     for obj in bpy.context.selected_objects:
  19
  20         if "STICK" in obj.name.upper():
  21             continue
  22
  23         if obj.type not in {'MESH', 'SURFACE', 'META'}:
  24             continue
  25
  26         name = ""
  27         for element in ELEMENTS_DEFAULT:
  28             if element[1] in obj.name:
  29                 if element[2] == "Vac":
  30                     name = "X"
  31                 else:
  32                     name = element[2]
  33
  34         if name == "":
  35             if obj_type == "0":
  36                 name = "?"
  37             else:
  38                 continue
  39
  40         if len(obj.children) != 0:
  41             for vertex in obj.data.vertices:
  42                 location = obj.matrix_world @ vertex.co
  43                 list_atoms.append(AtomPropExport(name, location))
  44         else:
  45             if not obj.parent:
  46                 location = obj.location
  47                 list_atoms.append(AtomPropExport(name, location))
  48
  49     pdb_file_p = open(filepath_pdb, "w")
  50     pdb_file_p.write("REMARK This pdb file has been created with Blender "
  51                      "and the addon Atomic Blender - PDB\n"
  52                      "REMARK For more details see the wiki pages of Blender.\n"
  53                      "REMARK\n"
  54                      "REMARK\n")
  55
  56     for i, atom in enumerate(list_atoms):
  57         string = "ATOM %6d%3s%24.3f%8.3f%8.3f%6.2f%6.2f%12s\n" % (
  58                                       i, atom.element,
  59                                       atom.location[0],
  60                                       atom.location[1],
  61                                       atom.location[2],
  62                                       1.00, 1.00, atom.element)
  63         pdb_file_p.write(string)
  64
  65     pdb_file_p.close()
  66
  67     return True