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/2016-2/Linux-x86_64/buil...

DESMOND_DATA_DIR = '/nfs/builds/objects/NB/2016-2/Linux-x86_64...

PROTOCOL_FNAME = {'NPT': 'desmond_npt_fep.msj', 'NPT_CH': 'des...

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...

H_TEMPLATE = 'extern {\n command = "\nimport os\nimport copy\...

__package__ = 'schrodinger.application.desmond'

Variables Details

[hide private]

MMSHARE_DIR

Value:

'/nfs/builds/objects/NB/2016-2/Linux-x86_64/build-131/mmshare-v3.4'

DESMOND_DATA_DIR

Value:

'/nfs/builds/objects/NB/2016-2/Linux-x86_64/build-131/mmshare-v3.4/dat
a/desmond'

PROTOCOL_FNAME

Value:

{'NPT': 'desmond_npt_fep.msj',
 'NPT_CH': 'desmond_npt_corehopping_fep.msj',
 'NVT': 'desmond_nvt_fep.msj',
 'NVT_CH': 'desmond_nvt_corehopping_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
...

H_TEMPLATE

Value:

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

...