io_mesh_atomic/pdb_export.py

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