More infrastructure. Most modes look stable with most flags.

addons/vsim2blender/__init__.py

@@ -95,14 +95,17 @@ def __init__(self, options, parser=False):
             'scale_vib',
             'zoom')
 
+        self.float_tuple_keys = (
+            'miller',
+            'offset_box')
+
         self.int_keys = (
             'end_frame',
             'mode_index',
             'n_frames',
             'start_frame')
 
-        self.tuple_keys = (
-            'offset_box',
+        self.int_tuple_keys = (
             'supercell')
 
     def get(self, key, fallback):
@@ -124,9 +127,13 @@ def get(self, key, fallback):
                 return self.config.getfloat('general', key)
             elif key in self.int_keys:
                 return self.config.getint('general', key)
-            elif key in self.tuple_keys:
+            elif key in self.float_tuple_keys:
                 return tuple(map(float,
-                                 self.config.get('general, key').split()
+                                 self.config.get('general', key).split()
+                                 ))
+            elif key in self.int_tuple_keys:
+                return tuple(map(int,
+                                 self.config.get('general', key).split()
                                  ))
         else:
             return fallback

addons/vsim2blender/camera.py

@@ -2,10 +2,11 @@
 import math
 from mathutils import Vector
 from json import loads
-from vsim2blender import read_config
+from vsim2blender import read_config, Opts
+
 
 def setup_camera(lattice_vectors, field_of_view=0.5,
-                 scene=bpy.context.scene, config=read_config()):
+                 scene=bpy.context.scene, opts=Opts({})):
     """
     Set up a camera looking along the y axis
 
@@ -15,42 +16,49 @@ def setup_camera(lattice_vectors, field_of_view=0.5,
     :type field_of_view: float
     :param scene: Scene in which to insert camera object
     :type scene: bpy Scene
-    :param config: config settings. The following parameters in [general] are used:
-        camera_rot 
+    :param opts: Initialised Opts object. The following parameters,
+        either specified in the dict when Opts is initialised or under
+        [general] in the specified config file, are used:
+
+        camera_rot
             *(float cast to string)*
             Camera tilt adjustment in degrees
         miller
             *(3-list of floats cast to str)*
-            Miller indices of target view. Floating-point values may be
-            used for fine adjustments if desired.
+            Miller indices of target view. Floating-point values may
+            be used for fine adjustments if desired.
         supercell
             *(3-list of ints cast to str)*
             Supercell dimensions
         zoom
             *(float)* Camera zoom adjustment
-    :type config: configparser.ConfigParser
-    
+    :type opts: vsim2blender.Opts
+
     """
 
-    camera_rot = config.getfloat('general', 'camera_rot', fallback=0)
-    miller = loads(config.get('general', 'miller', fallback='[0, 1, 0]'))
-    supercell = loads(config.get('general', 'supercell', fallback='[2, 2, 2]'))
-    zoom = config.getfloat('general', 'zoom', fallback=1.)    
+    camera_rot = opts.get('camera_rot', 0)
+    miller = opts.get('miller', (0, 1, 0))
+    supercell = opts.get('supercell', (2, 2, 2))
+    zoom = opts.get('zoom', 1.)
 
     a, b, c = [n * x for n, x in zip(supercell, lattice_vectors)]
-    supercell_centre = 0.5 * sum([a,b,c], Vector((0.,0.,0.)))
-    vertices = [x for x in [Vector((0,0,0)), a, a+b, b, c, c+a, c+a+b, c+b]]    
+    supercell_centre = 0.5 * sum([a, b, c], Vector((0., 0., 0.)))
+    vertices = list([Vector((0, 0, 0)), a, a+b,
+                     b, c, c+a, c+a+b, c+b])
 
-    # Create an empty at the centre of the model for the camera to target
+    # Create an empty at the centre of the model for
+    # the camera to target
     bpy.ops.object.add(type='EMPTY', location=supercell_centre)
     empty_center = bpy.context.object
 
     # Use Miller index to create a vector to the camera
     # with arbitrary magnitude. Distances perpendicular to this vector
     # determine required camera distance
-
-    camera_direction_vector = sum([i * x for i, x in zip(miller, reciprocal(lattice_vectors))],
-                                  Vector((0,0,0)))
+
+    camera_direction_vector = sum([i * x for i, x in
+                                   zip(miller,
+                                       reciprocal(lattice_vectors))],
+                                  Vector((0, 0, 0)))
 
     vertices_from_center = [v - supercell_centre for v in vertices]
 
@@ -67,8 +75,7 @@ def setup_camera(lattice_vectors, field_of_view=0.5,
     bpy.context.scene.camera = camera
     bpy.data.cameras[camera.name].angle = field_of_view
     bpy.data.cameras[camera.name].clip_end = 1e8
-
-
+
     # Use tracking to point camera at center of structure
     bpy.ops.object.constraint_add(type='TRACK_TO')
     camera.constraints['Track To'].target = empty_center
@@ -83,7 +90,8 @@ def setup_camera(lattice_vectors, field_of_view=0.5,
 
     # Tweak zoom level
     bpy.data.cameras[camera.name].lens = zoom * 75
-
+
+
 def dist_to_view_point(point, camera_direction_vector, field_of_view):
     """
     Calculate the required camera distance along a vector to keep a
@@ -96,19 +104,22 @@ def dist_to_view_point(point, camera_direction_vector, field_of_view):
     :type camera_direction_vector: 3-Vector
     :param field_of_view: The camera field of view in radians
     :type field_of_view: Float
-    
+
     """
     projection = point.project(camera_direction_vector)
     rejection = point - projection
     cone_width = rejection.length
     distance = cone_width / math.sin(field_of_view)
     return distance
 
+
 def reciprocal(lattice_vectors):
     """
     Get reciprocal lattice vectors
 
-    Follows the equations outlined by Ashcroft & Mermin (Solid State Physics Ch 5, 1976)
+    Follows the equations outlined by Ashcroft & Mermin
+    (Solid State Physics Ch 5, 1976)
+
     b1 = 2 pi (a2 x a3)/(a1 . (a2 x a3))
     b2 = 2 pi (a3 x a1)/(a1 . (a2 x a3))
     b3 = 2 pi (a1 x a2)/(a1 . (a2 x a3))
@@ -122,7 +133,7 @@ def reciprocal(lattice_vectors):
     a1, a2, a3 = lattice_vectors
 
     denominator = a1.dot(a2.cross(a3)) / (2. * math.pi)
-    b1, b2, b3 = [x1.cross(x2)/denominator for x1, x2 in ((a2,a3),
-                                                          (a3,a1),
-                                                          (a1,a2))]
+    b1, b2, b3 = [x1.cross(x2)/denominator for x1, x2 in ((a2, a3),
+                                                          (a3, a1),
+                                                          (a1, a2))]
     return (b1, b2, b3)

addons/vsim2blender/plotter.py

@@ -315,9 +315,10 @@ def open_mode(**options):
     start_frame = opts.get('start_frame', 0)
     n_frames = opts.get('n_frames', 30)
 
+    # Preview images default to static, others default to animated
     preview = opts.get('preview', False)
     if preview:
-        static = True
+        static = opts.get('static', True)
     else:
         static = opts.get('static', False)
 
@@ -400,7 +401,7 @@ def open_mode(**options):
     # cameras as 'cameras' have different attributes, so need to look up
     # camera in bpy.data.cameras to set field of view.
 
-    camera.setup_camera(lattice_vectors, field_of_view=0.2, config=opts.config)
+    camera.setup_camera(lattice_vectors, field_of_view=0.2, opts=opts)
 
     bpy.context.scene.world = bpy.data.worlds['World']
     bpy.data.worlds['World'].horizon_color = str2list(opts.config.get(
@@ -472,7 +473,7 @@ def setup_render_freestyle(**options):
     start_frame = opts.get('start_frame', 0)
     n_frames = opts.get('n_frames', 30)
 
-    if opts.get('preview', False) or opts.get('static', False):
+    if opts.get('static', False):
         end_frame = start_frame
     else:
         end_frame = opts.get('end_frame', start_frame + n_frames - 1)
@@ -589,12 +590,10 @@ def render(scene=False, output_file=False, preview=False):
     :type preview: str
 
     """
-    print(preview)
-    print(output_file)
     if preview:
         output_file = preview
 
-    if (not output_file) or output_file == 'False':
+    if (not output_file) or output_file == 'False' or output_file == '':
         pass
 
     else:

ascii_phonons/__init__.py

@@ -92,6 +92,8 @@ def get(self, key, fallback):
                 return tuple(map(float,
                                  self.config.get('general, key').split()
                                  ))
+            else:
+                return self.config.get('general', key)
         else:
             return fallback
 
@@ -103,7 +105,8 @@ def call_blender(**options):
     of .png image files.
 
     """
-    blender_osx = "/Applications/Blender/blender.app/Contents/MacOS/blender"
+    blender_osx = ("/Applications/Blender/blender.app" +
+                   "/Contents/MacOS/blender")
 
     opts = Opts(options)
 
@@ -148,7 +151,8 @@ def call_blender(**options):
 
 vsim2blender.plotter.open_mode(**{options})
 vsim2blender.plotter.setup_render_freestyle(**{options})
-vsim2blender.plotter.render(output_file='{out_file}', preview='{preview}')
+vsim2blender.plotter.render(output_file='{out_file}',
+                            preview='{preview}')
 """.format(options=str(options), add_path=addons_path,
            config=opts.get('config', ''),
            out_file=output_file,
@@ -165,19 +169,24 @@ def call_blender(**options):
 
     remove(python_tmp_file)
 
-    if opts.get('gif', False) and output_file:
+    if opts.get('gif', False) and output_file and not opts.get('static',
+                                                               False):
+        frames = range(opts.get('start_frame', 0),
+                       opts.get('end_frame',
+                                opts.get('n_frames', 30)) + 1)
         tmp_files = [''.join((output_file,
                               '{0:04.0f}'.format(i),
                               '.png'))
-                     for i in range(n_frames)]
+                     for i in frames]
         convert_call_args = (['convert', '-delay', '10'] +
                              tmp_files + ['-loop', '0', gif_name])
         try:
             call(convert_call_args)
         except OSError as err:
-            raise Exception("\n\nCould not run Imagemagick convert to create" +
-                            " .gif.\n Error message: {0}\n".format(err) +
-                            "Are you sure you have Imagemagick installed?\n")
+            raise Exception("\n\nCould not run Imagemagick convert" +
+                            " to create .gif.\n Error message:" +
+                            " {0}\nAre you sure".format(err) +
+                            " you have Imagemagick installed?\n")
 
         for f in tmp_files:
             remove(f)
@@ -186,25 +195,25 @@ def call_blender(**options):
 def montage_static(**options):
     """Render images for all phonon modes and present as array"""
     opts = Opts(options)
-    mode_data = list(_qpt_freq_iter(opts.get('input_file')))
+    mode_data = list(_qpt_freq_iter(opts.get('input_file', None)))
 
     for param, default in (('output_file', 'phonon'),):
         if not opts.get(param, False):
             options[param] = default
 
     call_args = ['montage', '-font', 'Helvetica', '-pointsize', '18']
 
-    # Render smaller image
-    options.update({'preview': True})
-
+    # The output filename is used as the root for temporary images
+    # These are requested as "preview" images to reduce rescaling
     output_basename = opts.get('output_file', 'phonon')
+
     for index, (qpt, freq) in enumerate(mode_data):
-        options.update({'output_file': '.'.join((output_basename,
+        options.update({'preview': '.'.join((output_basename,
                                                  str(index)))})
         options.update({'mode_index': index})
         call_blender(**options)
         call_args.extend(['-label', _flabelformat(freq),
-                         options['output_file'] + '.png'])
+                         options['preview'] + '.png'])
     call_args.append(output_basename + '_montage.png')
 
     call(call_args)
@@ -229,12 +238,14 @@ def montage_anim(**options):
                                 opts.get('n_frames', 30) - 1)
 
     # Render smaller image, take over gif generation
-    options.update({'preview': True, 'gif': False})
+    # 'static' is explicitly set to False to override
+    # 'preview' defaults
+    options.update({'gif': False, 'static': False})
     output_basename = opts.get('output_file', 'phonon')
     labels = []
     for index, (qpt, freq) in enumerate(mode_data):
-        options.update({'output_file': '.'.join((output_basename,
-                                                 str(index), ''))})
+        options.update({'preview': '.'.join((output_basename,
+                                             str(index), ''))})
         options.update({'mode_index': index})
         call_blender(**options)
         labels.append(_flabelformat(freq))
@@ -243,6 +254,7 @@ def montage_anim(**options):
 
     frames = range(opts.get('start_frame', 0),
                    opts.get('end_frame', 29) + 1)
+
     for frame in frames:
         montage_call_args = ['montage', '-font', 'Helvetica',
                              '-pointsize', '18']
@@ -259,15 +271,18 @@ def montage_anim(**options):
         try:
             call(montage_call_args)
         except OSError as err:
-            raise Exception("\n\nCould not run Imagemagick convert to create "
-                            ".gif.\n Error message: {0}\n".format(err) +
-                            "Are you sure you have Imagemagick installed?\n")
+            raise Exception("\n\nCould not run Imagemagick convert " +
+                            "to create .gif.\n Error message: " +
+                            "{0}\nAre you sure you have".format(err) +
+                            " Imagemagick installed?\n")
 
     print("Joining images into .gif file")
 
     convert_call_args = (['convert', '-delay', '10'] +
-                         ['.'.join((output_basename, '{0}'.format(frame),
-                                    'montage.png')) for frame in frames]
+                         ['.'.join((output_basename,
+                                    '{0}'.format(frame),
+                                    'montage.png'))
+                          for frame in frames] +
                          ['-loop', '0', output_basename + '.gif'])
     call(convert_call_args)
     print("Cleaning up...")

scripts/ascii-phonons

@@ -4,12 +4,11 @@ from __future__ import print_function
 import argparse
 import os
 import sys
-import ascii_phonons
 
 pathname = os.path.abspath(sys.argv[0])
 project_root = os.path.dirname(os.path.dirname(pathname))
 sys.path = [project_root] + sys.path
-
+import ascii_phonons
 
 if __name__ == "__main__":
     parser = argparse.ArgumentParser()
@@ -82,7 +81,6 @@ if __name__ == "__main__":
     if 'no_box' in options:
         options['show_box'] = False
 
-    print(options['config'])
     opts = ascii_phonons.Opts(options)
 
     if opts.get('montage', False) and opts.get('static', False):