Package AutoDockTools :: Package Utilities24 :: Module compute_consensus_maps_from_dlgs

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Module compute_consensus_maps_from_dlgs

source code

Functions

[hide private]

buildPdb(map_dict, npts, name='DlgBuilt', ctr=0, outputfile='results.pdb', scale=1.0)

addAtom(mol, name, ADtype, value, coords, ctr)

write_grid_map(filename, spacing, npts, center, score_array, maxval=10000)

usage()
Print helpful, accurate usage statement to stdout.

Variables

[hide private]

RT = 247.63799999999998

debug = False

num_pts = 101

spacing = 1.0

tolerance = 0.005

outputfilename = "results.pdb"

use_all_conformations = True

verbose = None

dlg_list = glob.glob('./*.dlg')

dockings = []

ctr = 0

at_types = {}

d = dockings [0]

nzpts = int(num_pts)/ 2* 2+ 1

nypts = int(num_pts)/ 2* 2+ 1

nxpts = int(num_pts)/ 2* 2+ 1

npts = nxpts, nypts, nzpts

macroStem = d.dlo_list [0].macroStem

all_types = at_types.keys()

maps = {}

norm_maps = {}

totalEnergy = 0

N = 0

maxval = -RT* log(tolerance)

minval = 10000

RTtolerance = -RT* log(tolerance)

rng = int(maxval-minval)

MAPS = {}

zero_types = []

center = d.dlo_list [0].parser.center_pt

Function Details

[hide private]

buildPdb(map_dict, npts, name='DlgBuilt', ctr=0, outputfile='results.pdb', scale=1.0)

source code

None

addAtom(mol, name, ADtype, value, coords, ctr)

source code

None

write_grid_map(filename, spacing, npts, center, score_array, maxval=10000)

source code

None

usage()

source code

Print helpful, accurate usage statement to stdout.

Variables Details

[hide private]

RT

None

Value:

247.63799999999998

debug

None

Value:

False

num_pts

None

Value:

spacing

None

Value:

1.0

tolerance

None

Value:

0.005

outputfilename

None

Value:

"results.pdb"

use_all_conformations

None

Value:

True

verbose

None

Value:

None

dlg_list

None

Value:

glob.glob('./*.dlg')

dockings

None

Value:

[]

ctr

None

Value:

at_types

None

Value:

{}

d

None

Value:

dockings [0]

nzpts

None

Value:

int(num_pts)/ 2* 2+ 1

nypts

None

Value:

int(num_pts)/ 2* 2+ 1

nxpts

None

Value:

int(num_pts)/ 2* 2+ 1

npts

None

Value:

nxpts, nypts, nzpts

macroStem

None

Value:

d.dlo_list [0].macroStem

all_types

None

Value:

at_types.keys()

maps

None

Value:

{}

norm_maps

None

Value:

{}

totalEnergy

None

Value:

N

None

Value:

maxval

None

Value:

-RT* log(tolerance)

minval

None

Value:

RTtolerance

None

Value:

-RT* log(tolerance)

rng

None

Value:

int(maxval-minval)

MAPS

None

Value:

{}

zero_types

None

Value:

[]

center

None

Value:

d.dlo_list [0].parser.center_pt