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.

Copyright Schrodinger, LLC. All rights reserved.

Classes [hide private]
  Test
  Block
  Energy
  PotentialEnergy
  Pressure
  Temperature
  BoxSize
  Job_Details
  T_0
  E_k
  E_x
  E_f
  V
  e
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 [hide private]
  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
  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]'