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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class
schrodinger.application.desmond.simulation_block_test.
Energy
[source]¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'E'¶
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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
[source]¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'E_p'¶
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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
[source]¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'P'¶
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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
[source]¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'T'¶
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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
[source]¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'Simulation_Box'¶
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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
[source]¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'JobDetails'¶
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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
[source]¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
-
NAME
= 'T_0'¶
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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
[source]¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
-
NAME
= 'E_k'¶
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print_val
()¶
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set_val
(key, token)¶
-
update_pass_fail
(sba_file)¶
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class
schrodinger.application.desmond.simulation_block_test.
E_x
[source]¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
-
NAME
= 'E_x'¶
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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
[source]¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
-
NAME
= 'E_f'¶
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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
[source]¶ Bases:
schrodinger.application.desmond.simulation_block_test.Test
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NAME
= 'V'¶
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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)[source]¶ 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.
parse_sbt
(sbt_fname)[source]¶ Given a .sbt file, parses the file and returns a list of *test objects.