def _vmd_visualise(self, step):
"""
Visualises the data. This fills in the variables in the vmd template,
writes the script and runs it in vmd.
"""
start_vmd_time = time.time()
for i in self.all_settings['tcl']['cube_files'].split(' '):
if not io.path_leads_somewhere(i.strip()):
msg = "Sorry I couldn't find the following cube file:"
msg += "\n%s" % i.strip()
EXC.ERROR(msg)
self.all_settings['tcl']['pic_filename'][self.PID] = self.tga_filepath
io.vmd_variable_writer(self.all_settings, self.PID)
# check if the file exists
tmp = os.path.isfile(self.all_settings['vmd_script'][self.PID])
if not tmp:
msg = "Sorry I can't find the vmd script!"
msg += "It hasn't been created (or created in the wrong place)."
EXC.ERROR(msg)
cond = 'tga' not in self.all_settings['files_to_keep']
cond *= not all_settings['calibrate']
if cond:
self.all_settings['delete_these'].append(self.tga_filepath)
io.VMD_visualise(self.all_settings, self.PID)
end_time = time.time() - start_vmd_time
self.all_settings['times']['VMD Visualisation'][step] += end_time
def _display_img(self):
"""
Displays the created image in the default viewer. Only works in linux!
"""
if self.all_settings['mols_plotted'] > 0:
if self.all_settings['load_in_vmd']:
self.all_settings['tcl']['pic_filename'][self.PID] = \
self.tga_filepath
io.vmd_variable_writer(self.all_settings, self.PID)
vmd_bin = self.all_settings['vmd_exe']
os.system(f"{vmd_bin} -nt -e {self.all_settings['vmd_script'][self.PID]}")
io.settings_update(self.all_settings)
if self.all_settings['show_img_after_vmd']:
open_pic_cmd = "xdg-open %s" % (self.tga_filepath)
subprocess.call(open_pic_cmd, shell=True)
else:
EXC.WARN("There were no wavefunctions plotted on the molecules!")
