Package schrodinger :: Package application :: Package desmond :: Module fep_util

Module fep_util

Functions

check1_subst_code(source_ct, dest_ct)
take input cts and check single ring-atom/attachment subst_code, return true if pass

check_subst_code(source_ct, dest_ct)
input: source_ct, dest_ct return: (error_code, msg) error_code: 0 no inconsistance detected 1 too complicated, need manual inspection -1 error

get_umbrella_mode_command_line(jobname, subhost, use_queue=1, num_gpu=0, num_cpu=1, num_windows=12)
input: jobname: name of the job use_queue: is the job submitted to a queuing system or not subhost: host entry for computing slots num_gpu: number of gpu for each window num_cpu: number of cpu for each window num_windows: number of replicas/windows return: list of string for command line argument

Variables

[hide private]

logger = log.get_output_logger(name= "fep_util")

__package__ = 'schrodinger.application.desmond'

Function Details

[hide private]

check_subst_code(source_ct, dest_ct)


input: source_ct, dest_ct
return: (error_code, msg)
        error_code:
        0 no inconsistance detected
        1 too complicated, need manual inspection
       -1 error

take input cts and check multiple ring-atom/attachment subst_code, return true if pass

get_umbrella_mode_command_line(jobname, subhost, use_queue=1, num_gpu=0, num_cpu=1, num_windows=12)


input: jobname: name of the job
       use_queue: is the job submitted to a queuing system or not
       subhost: host entry for computing slots
       num_gpu: number of gpu for each window
       num_cpu: number of cpu for each window
       num_windows: number of replicas/windows
return: list of string for command line argument

given number and of processors, return command line argument