The new ‘Atomic Blender PDB/XYZ’ importer. T62804

Comments
========
This is the fusion of the 3 atomic blender addons from Blender 2.79:

    1. PDB (I/O addon for .pdb files, was in trunk before)
    2. XYZ (I/O addon for .xyz files, was in contrib before)
    3. Utilities (panel for modifying atomic structures, was in contrib before),

into one single addon called ‘Atomic Blender PDB/XYZ’.

1 files changed, 81 insertions, 0 deletions

diff --git a/io_mesh_atomic/pdb_export.py b/io_mesh_atomic/pdb_export.py
new file mode 100644
index 00000000..949ee5e2
--- /dev/null
+++ b/io_mesh_atomic/pdb_export.py
@@ -0,0 +1,81 @@
+# ##### BEGIN GPL LICENSE BLOCK #####
+#
+#  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; either version 2
+#  of the License, or (at your option) any later version.
+#
+#  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.
+#
+#  You should have received a copy of the GNU General Public License
+#  along with this program; if not, write to the Free Software Foundation,
+#  Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
+#
+# ##### END GPL LICENSE BLOCK #####
+
+import bpy
+from io_mesh_atomic.pdb_import import ELEMENTS_DEFAULT
+
+class AtomPropExport(object):
+    __slots__ = ('element', 'location')
+    def __init__(self, element, location):
+        self.element  = element
+        self.location = location
+
+
+def export_pdb(obj_type, filepath_pdb):
+
+    list_atoms = []
+    for obj in bpy.context.selected_objects:
+
+        if "STICK" in obj.name.upper():
+            continue
+
+        if obj.type not in {'MESH', 'SURFACE', 'META'}:
+            continue
+
+        name = ""
+        for element in ELEMENTS_DEFAULT:
+            if element[1] in obj.name:
+                if element[2] == "Vac":
+                    name = "X"
+                else:
+                    name = element[2]
+
+        if name == "":
+            if obj_type == "0":
+                name = "?"
+            else:
+                continue
+
+        if len(obj.children) != 0:
+            for vertex in obj.data.vertices:
+                location = obj.matrix_world @ vertex.co
+                list_atoms.append(AtomPropExport(name, location))
+        else:
+            if not obj.parent:
+                location = obj.location
+                list_atoms.append(AtomPropExport(name, location))
+
+    pdb_file_p = open(filepath_pdb, "w")
+    pdb_file_p.write("REMARK This pdb file has been created with Blender "
+                     "and the addon Atomic Blender - PDB\n"
+                     "REMARK For more details see the wiki pages of Blender.\n"
+                     "REMARK\n"
+                     "REMARK\n")
+
+    for i, atom in enumerate(list_atoms):
+        string = "ATOM %6d%3s%24.3f%8.3f%8.3f%6.2f%6.2f%12s\n" % (
+                                      i, atom.element,
+                                      atom.location[0],
+                                      atom.location[1],
+                                      atom.location[2],
+                                      1.00, 1.00, atom.element)
+        pdb_file_p.write(string)
+
+    pdb_file_p.close()
+
+    return True