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)[source]
class schrodinger.application.desmond.simulation_block_test.Test(name)[source]

Bases: object

__init__(name)[source]
set_val(key, token)[source]
print_val()[source]
update_pass_fail(sba_file)[source]
class schrodinger.application.desmond.simulation_block_test.Block(name)[source]

Bases: object

__init__(name)[source]
find_block(sba_fname, property)[source]

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

class schrodinger.application.desmond.simulation_block_test.Energy[source]

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'E'
__init__()[source]
print_val()
set_val(key, token)
update_pass_fail(sba_file)
class schrodinger.application.desmond.simulation_block_test.PotentialEnergy[source]

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'E_p'
__init__()[source]
print_val()
set_val(key, token)
update_pass_fail(sba_file)
class schrodinger.application.desmond.simulation_block_test.Pressure[source]

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'P'
__init__()[source]
print_val()
set_val(key, token)
update_pass_fail(sba_file)
class schrodinger.application.desmond.simulation_block_test.Temperature[source]

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'T'
__init__()[source]
print_val()
set_val(key, token)
update_pass_fail(sba_file)
class schrodinger.application.desmond.simulation_block_test.BoxSize[source]

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'Simulation_Box'
__init__()[source]
print_val()
set_val(key, token)
update_pass_fail(sba_file)
class schrodinger.application.desmond.simulation_block_test.Job_Details[source]

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'JobDetails'
__init__()[source]
print_val()
set_val(key, token)
update_pass_fail(sba_file)
class schrodinger.application.desmond.simulation_block_test.T_0[source]

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'T_0'
__init__()[source]
print_val()
set_val(key, token)
update_pass_fail(sba_file)
class schrodinger.application.desmond.simulation_block_test.E_k[source]

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'E_k'
__init__()[source]
print_val()
set_val(key, token)
update_pass_fail(sba_file)
class schrodinger.application.desmond.simulation_block_test.E_x[source]

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'E_x'
__init__()[source]
print_val()
set_val(key, token)
update_pass_fail(sba_file)
class schrodinger.application.desmond.simulation_block_test.E_f[source]

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'E_f'
__init__()[source]
print_val()
set_val(key, token)
update_pass_fail(sba_file)
class schrodinger.application.desmond.simulation_block_test.V[source]

Bases: schrodinger.application.desmond.simulation_block_test.Test

NAME = 'V'
__init__()[source]
print_val()
set_val(key, token)
update_pass_fail(sba_file)
schrodinger.application.desmond.simulation_block_test.gen_test(s)[source]

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)[source]
schrodinger.application.desmond.simulation_block_test.parse_sbt(sbt_fname)[source]

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)[source]

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

schrodinger.application.desmond.simulation_block_test.get_sbt_tests(sbt_fname)[source]