Module mapper_msj_generator

Classes

[hide private]

MapperMsjGenerator

VacuumMsjGenerator

CovalentMsjGenerator
No support for GraphDB yet

ProteinMapperMsjGenerator

Variables

[hide private]

MMSHARE_DIR = '/nfs/builds/objects/NB/2016-1/Linux-x86_64/buil...

DESMOND_DATA_DIR = '/nfs/builds/objects/NB/2016-1/Linux-x86_64...

ENSEMBLE = {'NPT': 'desmond_npt_fep.msj', 'NVT': 'desmond_nvt_...

MSJ_SOLVENT_TEMPLATE = '\nextern {\n command = "\nimport os\...

COVALENT_HEAD = 'task {\n set_family = {\n desmond = {\n ...

DIHE_TEMPLATE = 'extern {\n command = \'\nimport os\nimport c...

__package__ = 'schrodinger.application.desmond'

Variables Details

[hide private]

MMSHARE_DIR

Value:

'/nfs/builds/objects/NB/2016-1/Linux-x86_64/build-144/mmshare-v3.3'

DESMOND_DATA_DIR

Value:

'/nfs/builds/objects/NB/2016-1/Linux-x86_64/build-144/mmshare-v3.3/dat
a/desmond'

ENSEMBLE

Value:

{'NPT': 'desmond_npt_fep.msj', 'NVT': 'desmond_nvt_fep.msj'}

MSJ_SOLVENT_TEMPLATE

Value:

'''
extern {
   command = "
import os
import copy
import schrodinger.application.desmond.cmj   as cmj
import schrodinger.application.desmond.struc as struc
import schrodinger.application.desmond.util  as util
...

COVALENT_HEAD

Value:

'''task {
  set_family = {
     desmond = {
        checkpt = {
           write_last_step = false
        }
     }
  }
...

DIHE_TEMPLATE

Value:

'''extern {
  command = \'
import os
import copy
import weakref
import subprocess
import schrodinger.application.desmond.envir as envir
import schrodinger.application.desmond.cmj as cmj
...