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.
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schrodinger.application.desmond.simulation_block_test.
print_usage
(text=None)¶
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class
schrodinger.application.desmond.simulation_block_test.
Test
(name)¶ Bases:
object
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__init__
(name)¶
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set_val
(key, token)¶
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print_val
()¶
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update_pass_fail
(sba_file)¶
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class
schrodinger.application.desmond.simulation_block_test.
Block
(name)¶ Bases:
object
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__init__
(name)¶
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find_block
(sba_fname, property)¶ Given the name of a sba file, find the block with the name ‘property’.
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class
schrodinger.application.desmond.simulation_block_test.
Energy
¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'E'¶
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__init__
()¶
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print_val
()¶
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set_val
(key, token)¶
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update_pass_fail
(sba_file)¶
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class
schrodinger.application.desmond.simulation_block_test.
PotentialEnergy
¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'E_p'¶
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__init__
()¶
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print_val
()¶
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set_val
(key, token)¶
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update_pass_fail
(sba_file)¶
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class
schrodinger.application.desmond.simulation_block_test.
Pressure
¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'P'¶
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__init__
()¶
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print_val
()¶
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set_val
(key, token)¶
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update_pass_fail
(sba_file)¶
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class
schrodinger.application.desmond.simulation_block_test.
Temperature
¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'T'¶
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__init__
()¶
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print_val
()¶
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set_val
(key, token)¶
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update_pass_fail
(sba_file)¶
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class
schrodinger.application.desmond.simulation_block_test.
BoxSize
¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'Simulation_Box'¶
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__init__
()¶
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print_val
()¶
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set_val
(key, token)¶
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update_pass_fail
(sba_file)¶
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class
schrodinger.application.desmond.simulation_block_test.
Job_Details
¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'JobDetails'¶
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__init__
()¶
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print_val
()¶
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set_val
(key, token)¶
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update_pass_fail
(sba_file)¶
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class
schrodinger.application.desmond.simulation_block_test.
T_0
¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'T_0'¶
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__init__
()¶
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print_val
()¶
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set_val
(key, token)¶
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update_pass_fail
(sba_file)¶
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class
schrodinger.application.desmond.simulation_block_test.
E_k
¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'E_k'¶
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__init__
()¶
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print_val
()¶
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set_val
(key, token)¶
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update_pass_fail
(sba_file)¶
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class
schrodinger.application.desmond.simulation_block_test.
E_x
¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'E_x'¶
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__init__
()¶
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print_val
()¶
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set_val
(key, token)¶
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update_pass_fail
(sba_file)¶
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class
schrodinger.application.desmond.simulation_block_test.
E_f
¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'E_f'¶
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__init__
()¶
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print_val
()¶
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set_val
(key, token)¶
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update_pass_fail
(sba_file)¶
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class
schrodinger.application.desmond.simulation_block_test.
V
¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'V'¶
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__init__
()¶
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print_val
()¶
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set_val
(key, token)¶
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update_pass_fail
(sba_file)¶
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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.
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schrodinger.application.desmond.simulation_block_test.
process_chunks
(chunk, test)¶
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schrodinger.application.desmond.simulation_block_test.
parse_sbt
(sbt_fname)¶ Given a .sbt file, parses the file and returns a list of *test objects.
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schrodinger.application.desmond.simulation_block_test.
get_job_details
(sba_fname)¶ Given a .sba file, parses the file and return Job Detail information.
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schrodinger.application.desmond.simulation_block_test.
get_sbt_tests
(sbt_fname)¶