Package schrodinger :: Package application :: Package desmond :: Module simulation_block_test

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Module simulation_block_test

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.

Classes

[hide private]

Test

Block

Energy

PotentialEnergy

Pressure

Temperature

BoxSize

Job_Details

T_0

E_k

E_x

E_f

Functions

[hide private]

_debug_print(s)
Prints the string 's' if 'is_debugging' is True.

print_usage(text=None)

gen_test(s)
Returns a *Test object based on the given string 's'.

process_chunks(chunk, test)

parse_sbt(sbt_fname)
Given a .sbt file, parses the file and returns a list of *test objects.

get_job_details(sba_fname)
Given a .sba file, parses the file and return Job Detail information.

get_sbt_tests(sbt_fname)

Variables

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eps = 1e-05

SUPPORTED_TEST = [<class 'schrodinger.application.desmond.simu...

SUPPORTED_TESTNAME = ['E', 'E_p', 'T', 'P', 'Simulation_Box', ...

usage = 'Usage: %prog <-i .sba file> <-t .sbt file> <-o .sbafi...

opt = optparse.OptionParser(usage)

is_debugging = False
hash(x)

inp_file = open(opts.inp, "r")

inp_content = inp_file.readlines()

test_file = open(opts.test, "r")

test_content = test_file.readlines()

out_file = open(opts.out, "w")

job_details = get_job_details(opts.inp)

test_list = parse_sbt(opts.test)

__package__ = 'schrodinger.application.desmond'

Function Details

[hide private]

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.

Variables Details

[hide private]

SUPPORTED_TEST

Value:

[<class 'schrodinger.application.desmond.simulation_block_test.Energy'
>,
 <class 'schrodinger.application.desmond.simulation_block_test.Potenti
alEnergy'>,
 <class 'schrodinger.application.desmond.simulation_block_test.Tempera
ture'>,
 <class 'schrodinger.application.desmond.simulation_block_test.Pressur
e'>,
...

SUPPORTED_TESTNAME

Value:

['E',
 'E_p',
 'T',
 'P',
 'Simulation_Box',
 'E_k',
 'E_x',
 'E_f',
...

usage

Value:

'Usage: %prog <-i .sba file> <-t .sbt file> <-o .sbafile> [options]'