schrodinger.application.desmond.simulation_block_test module

Block data analysis script.

For a block average data file, determine if the simulation passed or not depending on the conditions in a test file.

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.desmond.simulation_block_test.print_usage(text=None)

class schrodinger.application.desmond.simulation_block_test.Test(name)

Bases: object

__init__(name)

set_val(key, token)

print_val()

update_pass_fail(sba_file)

class schrodinger.application.desmond.simulation_block_test.Block(name)

Bases: object

__init__(name)

find_block(sba_fname, property)

Given the name of a sba file, find the block with the name ‘property’.

class schrodinger.application.desmond.simulation_block_test.Energy

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'E'

__init__()

class schrodinger.application.desmond.simulation_block_test.PotentialEnergy

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'E_p'

__init__()

class schrodinger.application.desmond.simulation_block_test.Pressure

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'P'

__init__()

class schrodinger.application.desmond.simulation_block_test.Temperature

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'T'

__init__()

class schrodinger.application.desmond.simulation_block_test.BoxSize

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'Simulation_Box'

__init__()

class schrodinger.application.desmond.simulation_block_test.Job_Details

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'JobDetails'

__init__()

class schrodinger.application.desmond.simulation_block_test.T_0

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'T_0'

__init__()

class schrodinger.application.desmond.simulation_block_test.E_k

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'E_k'

__init__()

class schrodinger.application.desmond.simulation_block_test.E_x

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'E_x'

__init__()

class schrodinger.application.desmond.simulation_block_test.E_f

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'E_f'

__init__()

class schrodinger.application.desmond.simulation_block_test.V

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'V'

__init__()

schrodinger.application.desmond.simulation_block_test.gen_test(s)

Returns a *Test object based on the given string ‘s’.

This function will raise a ValueError if no object can be constructed.

schrodinger.application.desmond.simulation_block_test.process_chunks(chunk, test)

schrodinger.application.desmond.simulation_block_test.parse_sbt(sbt_fname)

Given a .sbt file, parses the file and returns a list of *test objects.

schrodinger.application.desmond.simulation_block_test.get_job_details(sba_fname)

Given a .sba file, parses the file and return Job Detail information.

schrodinger.application.desmond.simulation_block_test.get_sbt_tests(sbt_fname)