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This commit is contained in:
Axel Kohlmeyer
2023-01-29 13:42:36 -05:00
parent f0578bbf63
commit 370c701f89
3 changed files with 13 additions and 13 deletions
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12
doc/src/Fortran.rst
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@ -1641,9 +1641,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type
.. versionadded:: TBD .. versionadded:: TBD
This function copies the list of all dihedrals into an allocatable array. This function copies the list of all dihedrals into an allocatable array.
The array will be filled with (dihedral type, dihedral atom 1, dihedral atom 2, The array will be filled with (dihedral type, dihedral atom 1, dihedral atom 2,
dihedral atom 3, dihedral atom 4) for each dihedral. The array is allocated to dihedral atom 3, dihedral atom 4) for each dihedral. The array is allocated to
the right length (i.e., five times the number of dihedrals). the right length (i.e., five times the number of dihedrals).
The array *data* must be of the same type as the LAMMPS The array *data* must be of the same type as the LAMMPS
``tagint`` type, which is equivalent to either ``INTEGER(c_int)`` or ``tagint`` type, which is equivalent to either ``INTEGER(c_int)`` or
``INTEGER(c_int64_t)``, depending on whether ``-DLAMMPS_BIGBIG`` was used ``INTEGER(c_int64_t)``, depending on whether ``-DLAMMPS_BIGBIG`` was used
@ -1687,9 +1687,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type
.. versionadded:: TBD .. versionadded:: TBD
This function copies the list of all impropers into an allocatable array. This function copies the list of all impropers into an allocatable array.
The array will be filled with (improper type, improper atom 1, improper atom 2, The array will be filled with (improper type, improper atom 1, improper atom 2,
improper atom 3, improper atom 4) for each improper. The array is allocated to improper atom 3, improper atom 4) for each improper. The array is allocated to
the right length (i.e., five times the number of impropers). the right length (i.e., five times the number of impropers).
The array *data* must be of the same type as the LAMMPS The array *data* must be of the same type as the LAMMPS
``tagint`` type, which is equivalent to either ``INTEGER(c_int)`` or ``tagint`` type, which is equivalent to either ``INTEGER(c_int)`` or
``INTEGER(c_int64_t)``, depending on whether ``-DLAMMPS_BIGBIG`` was used ``INTEGER(c_int64_t)``, depending on whether ``-DLAMMPS_BIGBIG`` was used

10
python/lammps/core.py
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@ -217,8 +217,8 @@ class lammps(object):
self.lib.lammps_gather_dihedrals.restype = None self.lib.lammps_gather_dihedrals.restype = None
self.lib.lammps_gather_impropers.argtypes = [c_void_p,c_void_p] self.lib.lammps_gather_impropers.argtypes = [c_void_p,c_void_p]
self.lib.lammps_gather_impropers.restype = None self.lib.lammps_gather_impropers.restype = None
self.lib.lammps_gather.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p] self.lib.lammps_gather.argtypes = [c_void_p,c_char_p,c_int,c_int,c_void_p]
self.lib.lammps_gather.restype = None self.lib.lammps_gather.restype = None
@ -1330,7 +1330,7 @@ class lammps(object):
return nangles,data return nangles,data
# ------------------------------------------------------------------------- # -------------------------------------------------------------------------
def gather_dihedrals(self): def gather_dihedrals(self):
"""Retrieve global list of dihedrals """Retrieve global list of dihedrals
@ -1375,8 +1375,8 @@ class lammps(object):
self.lib.lammps_gather_impropers(self.lmp,data) self.lib.lammps_gather_impropers(self.lmp,data)
return nimpropers,data return nimpropers,data
# ------------------------------------------------------------------------- # -------------------------------------------------------------------------
# return vector of atom/compute/fix properties gathered across procs # return vector of atom/compute/fix properties gathered across procs
# 3 variants to match src/library.cpp # 3 variants to match src/library.cpp
# name = atom property recognized by LAMMPS in atom->extract() # name = atom property recognized by LAMMPS in atom->extract()

4
src/library.cpp
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@ -3275,7 +3275,7 @@ void lammps_gather_angles(void *handle, void *data)
This function copies the list of all dihedrals into a buffer provided by This function copies the list of all dihedrals into a buffer provided by
the calling code. The buffer will be filled with dihedral type, dihedral atom 1, the calling code. The buffer will be filled with dihedral type, dihedral atom 1,
dihedral atom 2, dihedral atom 3, dihedral atom 4 for each dihedral. dihedral atom 2, dihedral atom 3, dihedral atom 4 for each dihedral.
Thus the buffer has to be allocated to the Thus the buffer has to be allocated to the
dimension of 5 times the **total** number of dihedrals times the size of dimension of 5 times the **total** number of dihedrals times the size of
the LAMMPS "tagint" type, which is either 4 or 8 bytes depending on the LAMMPS "tagint" type, which is either 4 or 8 bytes depending on
@ -3386,7 +3386,7 @@ void lammps_gather_dihedrals(void *handle, void *data)
This function copies the list of all impropers into a buffer provided by This function copies the list of all impropers into a buffer provided by
the calling code. The buffer will be filled with improper type, improper atom 1, the calling code. The buffer will be filled with improper type, improper atom 1,
improper atom 2, improper atom 3, improper atom 4 for each improper. improper atom 2, improper atom 3, improper atom 4 for each improper.
Thus the buffer has to be allocated to the Thus the buffer has to be allocated to the
dimension of 5 times the **total** number of impropers times the size of dimension of 5 times the **total** number of impropers times the size of
the LAMMPS "tagint" type, which is either 4 or 8 bytes depending on the LAMMPS "tagint" type, which is either 4 or 8 bytes depending on