schrodinger.application.desmond.simulation_block_data module¶
Block data calculation script.
For a MD Simulation, calculates properties from log, energy and simbox files Calculates block averages of properties in energy file.
Copyright Schrodinger, LLC. All rights reserved.
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class
schrodinger.application.desmond.simulation_block_data.
Array_Prop
[source]¶ Bases:
object
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prop_value
= []¶
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schrodinger.application.desmond.simulation_block_data.
calc_block_average
(ene_fname, prop_list, sba_fname, start_line, time_column=0, start_time=0.0, block_length=10.0)[source]¶
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schrodinger.application.desmond.simulation_block_data.
get_listof_props_ene
(ene_fname)[source]¶ Given a .ene file, parse the ]header and get a list of properties.
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schrodinger.application.desmond.simulation_block_data.
get_print_simbox_data
(simbox_fname, sba_fname)[source]¶ Given a simbox.dat file, parse the file and print simulation box details in the sba file.
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schrodinger.application.desmond.simulation_block_data.
get_top_level_props
(ene_fname)[source]¶ Given a .ene file, parse the header and get top level props. Print those in sba file.
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schrodinger.application.desmond.simulation_block_data.
get_ensemble_from_cfg
(cfg_fname)[source]¶ Given a cfg filename, get the ensemble class from it.
- Parameters
cfg_fname (str) – cfg filename to be parsed.
- Returns
The parsed ensemble class
- Return type
str
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schrodinger.application.desmond.simulation_block_data.
get_log_props
(log_fname)[source]¶ Given a .log file, parse the header and determine if it completed okay.
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schrodinger.application.desmond.simulation_block_data.
parse_sba
(sba_fname)[source]¶ Given name of a sba file name find all blocks except time and job details and return their average, sd and slope.