Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F67535582
beads.py
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Sat, Jun 22, 22:59
Size
5 KB
Mime Type
text/x-python
Expires
Mon, Jun 24, 22:59 (2 d)
Engine
blob
Format
Raw Data
Handle
18425379
Attached To
rLAMMPS lammps
beads.py
View Options
"""Deals with creating the beads class.
Copyright (C) 2013, Joshua More and Michele Ceriotti
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see <http.//www.gnu.org/licenses/>.
Classes:
InputBeads: Deals with creating the Beads object from a file, and
writing the checkpoints.
"""
import
numpy
as
np
from
ipi.engine.beads
import
*
from
ipi.engine.atoms
import
Atoms
from
ipi.utils.inputvalue
import
*
from
ipi.utils.depend
import
*
from
ipi.utils.units
import
*
from
ipi.inputs.atoms
import
*
__all__
=
[
'InputBeads'
]
class
InputBeads
(
Input
):
"""Beads input class.
Handles generating the appropriate beads class from the xml input file,
and generating the xml checkpoint tags and data from an instance of the
object.
Attributes:
nbeads: An optional integer giving the number of beads. Defaults to 0.
natoms: An optional integer giving the number of atoms. Defaults to 0.
Fields:
q: An optional array giving the bead positions. Defaults to an empty
array with no elements.
p: An optional array giving the bead momenta. Defaults to an empty
array with no elements.
m: An optional array giving the bead masses. Defaults to an empty array
with no elements.
names: An optional array giving the bead names. Defaults to an empty
array with no elements.
"""
attribs
=
{
"natoms"
:
(
InputAttribute
,
{
"dtype"
:
int
,
"default"
:
0
,
"help"
:
"The number of atoms."
}),
"nbeads"
:
(
InputAttribute
,
{
"dtype"
:
int
,
"default"
:
0
,
"help"
:
"The number of beads."
})
}
fields
=
{
"q"
:
(
InputArray
,
{
"dtype"
:
float
,
"default"
:
input_default
(
factory
=
np
.
zeros
,
args
=
(
0
,)),
"help"
:
"The positions of the beads. In an array of size [nbeads, 3*natoms]."
,
"dimension"
:
"length"
}),
"p"
:
(
InputArray
,
{
"dtype"
:
float
,
"default"
:
input_default
(
factory
=
np
.
zeros
,
args
=
(
0
,)),
"help"
:
"The momenta of the beads. In an array of size [nbeads, 3*natoms]."
,
"dimension"
:
"momentum"
}),
"m"
:
(
InputArray
,
{
"dtype"
:
float
,
"default"
:
input_default
(
factory
=
np
.
zeros
,
args
=
(
0
,)),
"help"
:
"The masses of the atoms, in the format [m1, m2, ... ]."
,
"dimension"
:
"mass"
}),
"names"
:
(
InputArray
,
{
"dtype"
:
str
,
"default"
:
input_default
(
factory
=
np
.
zeros
,
args
=
(
0
,),
kwargs
=
{
'dtype'
:
np
.
dtype
(
'|S6'
)}),
"help"
:
"The names of the atoms, in the format [name1, name2, ... ]."
})
}
default_help
=
"Describes the bead configurations in a path integral simulation."
default_label
=
"BEADS"
def
store
(
self
,
beads
):
"""Takes a Beads instance and stores a minimal representation of it.
Args:
beads: A Beads object from which to initialise from.
"""
super
(
InputBeads
,
self
)
.
store
()
self
.
natoms
.
store
(
beads
.
natoms
)
self
.
nbeads
.
store
(
beads
.
nbeads
)
self
.
q
.
store
(
depstrip
(
beads
.
q
))
self
.
p
.
store
(
depstrip
(
beads
.
p
))
self
.
m
.
store
(
depstrip
(
beads
.
m
))
self
.
names
.
store
(
depstrip
(
beads
.
names
))
def
fetch
(
self
):
"""Creates a beads object.
Returns:
A beads object of the appropriate type and with the appropriate
properties given the attributes of the InputBeads object.
"""
super
(
InputBeads
,
self
)
.
fetch
()
beads
=
Beads
(
self
.
natoms
.
fetch
(),
self
.
nbeads
.
fetch
())
# tries to fill up with as much data as available and valid
q
=
self
.
q
.
fetch
()
if
(
q
.
shape
==
(
beads
.
nbeads
,
3
*
beads
.
natoms
)):
beads
.
q
=
q
elif
(
beads
.
nbeads
==
1
and
q
.
shape
==
(
3
*
beads
.
natoms
,)):
beads
.
q
=
q
elif
len
(
q
)
!=
0
:
raise
ValueError
(
"Array shape mismatches for q in <beads> input."
)
p
=
self
.
p
.
fetch
()
if
(
p
.
shape
==
(
beads
.
nbeads
,
3
*
beads
.
natoms
)):
beads
.
p
=
p
elif
(
beads
.
nbeads
==
1
and
p
.
shape
==
(
3
*
beads
.
natoms
,)):
beads
.
p
=
p
elif
len
(
p
)
!=
0
:
raise
ValueError
(
"Array shape mismatches for p in <beads> input."
)
m
=
self
.
m
.
fetch
()
if
(
m
.
shape
==
(
beads
.
natoms
,)):
beads
.
m
=
m
elif
len
(
m
)
!=
0
:
raise
ValueError
(
"Array shape mismatches for m in <beads> input."
)
n
=
self
.
names
.
fetch
()
if
(
n
.
shape
==
(
beads
.
natoms
,)):
beads
.
names
=
n
elif
len
(
n
)
!=
0
:
raise
ValueError
(
"Array shape mismatches for names in <beads> input."
)
return
beads
Event Timeline
Log In to Comment