powder_diffraction_pattern_driver.py Command Help

Command: $SCHRODINGER/run powder_diffraction_pattern_gui_dir/powder_diffraction_pattern_driver.py

usage: $SCHRODINGER/run powder_diffraction_pattern_gui_dir/powder_diffraction_pattern_driver.py
       [-h] [-wave_length WAVE_LENGTH]
       [-two_theta_range TWO_THETA_RANGE TWO_THETA_RANGE]
       [-debye_waller_file DEBYE_WALLER_FILE] [-HOST <hostname>]
       [-JOBNAME JOBNAME]
       cell_file

Driver for powder diffraction pattern. Copyright Schrodinger, LLC. All rights
reserved.

positional arguments:
  cell_file             Structure file containing a chorus or PDB PBC.

options:
  -h, -help             Show this help message and exit.
  -wave_length WAVE_LENGTH
                        Wave length of incident radiation in Ang. The default
                        value is that for CuKa. (default: 1.54184)
  -two_theta_range TWO_THETA_RANGE TWO_THETA_RANGE
                        Limit the range of two-theta by specifying minimum and
                        maximum values in degrees. If not specified the
                        pattern will be calculated at all diffracted beams
                        within the limiting sphere of 2 * radius /
                        wave_length. (default: None)
  -debye_waller_file DEBYE_WALLER_FILE
                        JSON file specifying any temperature dependent Debye-
                        Waller factors. Keys are elemental symbols and values
                        are factors in Ang.^2. (default: None)

Job Control Options:
  -HOST <hostname>      Run job remotely on the indicated host entry.
                        (default: localhost)
  -JOBNAME JOBNAME      Provide an explicit name for the job. (default: None)