def check_VMD_TEMP(all_settings):
ltxt = io.open_read(all_settings['vmd_temp']).strip('\n').split('\n')
for i, line in enumerate(ltxt):
if 'render' in line.lower() and 'tachyon' in line.lower():
break
ltxt = ltxt[:i + 1]
ltxt.append(consts.end_of_vmd_file)
io.open_write(all_settings['vmd_temp'], '\n'.join(ltxt))
def _writeCubeFile(self, step, molID, numCube=-1):
"""
Converts each molecular wavefunction to a cube file to be loaded in vmd
"""
self.__createCubeFileTxt(step, molID)
start_data_write_time = time.time()
if all_settings['keep_cube_files']:
RDataFName = "%s-%i-%i.cube" % ('Real', step, molID)
IDataFName = "%s-%i-%i.cube" % ('Imag', step, molID)
else:
RDataFName = "tmp%s-%i.cube" % ('Real', molID)
IDataFName = "tmp%s-%i.cube" % ('Imag', molID)
RDataFPath = self.all_settings['data_fold'] / RDataFName
IDataFPath = self.all_settings['data_fold'] / IDataFName
if not all_settings['keep_cube_files']:
self.all_settings['delete_these'].append(RDataFPath)
self.all_settings['delete_these'].append(IDataFPath)
if self.writeRealCube:
self.data_files_to_visualise.append(RDataFPath)
if self.writeImagCube:
self.data_files_to_visualise.append(IDataFPath)
self.all_settings['tcl']['cube_files'] = \
' '.join(map(str, self.data_files_to_visualise))
self.tga_folderpath, _, self.tga_filepath = io.file_handler(
self.all_settings['img_prefix'],
'tga',
self.all_settings)
# if all_settings['draw_time']:
# replace = str(self.all_settings['Mtime-steps'][self.step])
# tLabelTxt = self.all_settings['time_lab_txt'].replace("*", replace)
# self.all_settings['tcl']['time_step'] = '"%s"' % (tLabelTxt)
self.all_settings['tcl']['cube_files'] = ' '.join(
map(str, self.data_files_to_visualise)
)
if self.writeRealCube:
io.open_write(RDataFPath, self.RCubeTxt)
if self.writeImagCube:
io.open_write(IDataFPath, self.ICubeTxt)
end_time = time.time() - start_data_write_time
self.all_settings['times']['Write Cube File'][step] += end_time
