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Scientific Software
MDANSE
Commits
52586a11
Commit
52586a11
authored
Nov 14, 2018
by
Remi Perenon
Browse files
Debugging NDTSF (and its subclasses) names
parent
1953c057
Changes
1
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Inline
Side-by-side
Src/Framework/Jobs/NeutronDynamicTotalStructureFactor.py
View file @
52586a11
...
...
@@ -42,19 +42,19 @@ from MDANSE.Framework.Jobs.IJob import IJob
from
MDANSE.Mathematics.Signal
import
correlation
,
get_spectrum
from
MDANSE.MolecularDynamics.Trajectory
import
read_atoms_trajectory
class
DynamicTotalStructureFactorError
(
Error
):
class
Neutron
DynamicTotalStructureFactorError
(
Error
):
pass
class
DynamicTotalStructureFactor
(
IJob
):
class
Neutron
DynamicTotalStructureFactor
(
IJob
):
"""
Computes the dynamic total structure factor for a set of atoms as the sum of the incoherent and coherent structure factors
"""
label
=
"Dynamic Total Structure Factor"
label
=
"
Neutron
Dynamic Total Structure Factor"
category
=
(
'Analysis'
,
'Scattering'
,)
ancestor
=
[
"mmtk_trajectory"
]
ancestor
=
[
"mmtk_trajectory"
,
"molecular_viewer"
]
settings
=
collections
.
OrderedDict
()
settings
[
'trajectory'
]
=
(
'mmtk_trajectory'
,{})
...
...
@@ -72,10 +72,10 @@ class DynamicTotalStructureFactor(IJob):
"""
if
not
self
.
configuration
[
'trajectory'
][
'instance'
].
universe
.
is_periodic
:
raise
DynamicCoherent
StructureFactorError
(
'Cannot start %s analysis on non-periodic system'
%
self
.
label
)
raise
NeutronDynamicTotal
StructureFactorError
(
'Cannot start %s analysis on non-periodic system'
%
self
.
label
)
if
not
self
.
configuration
[
'q_vectors'
][
'is_lattice'
]:
raise
DynamicCoherent
StructureFactorError
(
'The Q vectors must be generated on a lattice to run %s analysis'
%
self
.
label
)
raise
NeutronDynamicTotal
StructureFactorError
(
'The Q vectors must be generated on a lattice to run %s analysis'
%
self
.
label
)
self
.
numberOfSteps
=
self
.
configuration
[
'q_vectors'
][
'n_shells'
]
...
...
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