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nomad-lab
pymolfile
Commits
38a7cc22
Commit
38a7cc22
authored
7 years ago
by
Berk Onat
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Adding function definitions to libpymolfile.py for writing.
parent
fe013941
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1 changed file
pymolfile/molfile/libpymolfile.py
+24
-0
24 additions, 0 deletions
pymolfile/molfile/libpymolfile.py
with
24 additions
and
0 deletions
pymolfile/molfile/libpymolfile.py
+
24
−
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View file @
38a7cc22
...
...
@@ -131,26 +131,50 @@ def open_file_read(molcapsule: 'PyObject *', fname: 'char *', ftype: 'char *', n
"""
open_file_read(molcapsule, fname, ftype, natoms) -> PyObject *
"""
return
_libpymolfile
.
open_file_read
(
molcapsule
,
fname
,
ftype
,
natoms
)
def
open_file_write
(
molcapsule
:
'
PyObject *
'
,
fname
:
'
char *
'
,
ftype
:
'
char *
'
,
natoms
:
'
int
'
)
->
"
PyObject *
"
:
"""
open_file_write(molcapsule, fname, ftype, natoms) -> PyObject *
"""
return
_libpymolfile
.
open_file_write
(
molcapsule
,
fname
,
ftype
,
natoms
)
def
close_file_read
(
molpack
:
'
PyObject *
'
)
->
"
PyObject *
"
:
"""
close_file_read(molpack) -> PyObject *
"""
return
_libpymolfile
.
close_file_read
(
molpack
)
def
close_file_write
(
molpack
:
'
PyObject *
'
)
->
"
PyObject *
"
:
"""
close_file_write(molpack) -> PyObject *
"""
return
_libpymolfile
.
close_file_write
(
molpack
)
def
read_fill_structure
(
molpack
:
'
PyObject *
'
,
prototype
:
'
PyObject *
'
)
->
"
PyObject *
"
:
"""
read_fill_structure(molpack, prototype) -> PyObject *
"""
return
_libpymolfile
.
read_fill_structure
(
molpack
,
prototype
)
def
write_fill_structure
(
molpack
:
'
PyObject *
'
,
molarray
:
'
PyObject *
'
)
->
"
PyObject *
"
:
"""
write_fill_structure(molpack, molarray) -> PyObject *
"""
return
_libpymolfile
.
write_fill_structure
(
molpack
,
molarray
)
def
read_fill_bonds
(
molpack
:
'
PyObject *
'
)
->
"
PyObject *
"
:
"""
read_fill_bonds(molpack) -> PyObject *
"""
return
_libpymolfile
.
read_fill_bonds
(
molpack
)
def
write_fill_bonds
(
molpack
:
'
PyObject *
'
,
moldict
:
'
PyObject *
'
)
->
"
PyObject *
"
:
"""
write_fill_bonds(molpack, moldict) -> PyObject *
"""
return
_libpymolfile
.
write_fill_bonds
(
molpack
,
moldict
)
def
read_fill_angles
(
molpack
:
'
PyObject *
'
)
->
"
PyObject *
"
:
"""
read_fill_angles(molpack) -> PyObject *
"""
return
_libpymolfile
.
read_fill_angles
(
molpack
)
def
write_fill_angles
(
molpack
:
'
PyObject *
'
,
moldict
:
'
PyObject *
'
)
->
"
PyObject *
"
:
"""
write_fill_angles(molpack, moldict) -> PyObject *
"""
return
_libpymolfile
.
write_fill_angles
(
molpack
,
moldict
)
def
read_fill_next_timestep
(
molpack
:
'
PyObject *
'
)
->
"
PyObject *
"
:
"""
read_fill_next_timestep(molpack) -> PyObject *
"""
return
_libpymolfile
.
read_fill_next_timestep
(
molpack
)
def
write_fill_timestep
(
molpack
:
'
PyObject *
'
,
moldict
:
'
PyObject *
'
)
->
"
PyObject *
"
:
"""
write_fill_timestep(molpack, moldict) -> PyObject *
"""
return
_libpymolfile
.
write_fill_timestep
(
molpack
,
moldict
)
def
are_plugins_same
(
molpack_a
:
'
PyObject *
'
,
molpack_b
:
'
PyObject *
'
)
->
"
PyObject *
"
:
"""
are_plugins_same(molpack_a, molpack_b) -> PyObject *
"""
return
_libpymolfile
.
are_plugins_same
(
molpack_a
,
molpack_b
)
...
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