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delete_bonds: direct type label support

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This commit is contained in:
Jacob Gissinger
2024-05-11 14:05:48 -04:00
parent e881bb307c
commit c19db76eae
2 changed files with 38 additions and 16 deletions
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24
doc/src/delete_bonds.rst
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@ -43,6 +43,9 @@ Examples
delete_bonds all bond 0*3 special
delete_bonds all stats
labelmap atom 4 hc
delete_bonds all atom hc special
Description
"""""""""""
@ -59,19 +62,20 @@ For all styles, by default, an interaction is only turned off (or on)
if all the atoms involved are in the specified group. See the *any*
keyword to change the behavior.
Several of the styles (\ *atom*, *bond*, *angle*, *dihedral*,
*improper*\ ) take a *type* as an argument. The specified *type* should
be an integer from 0 to :math:`N`, where :math:`N` is the number of relevant
Several of the styles (\ *atom*, *bond*, *angle*, *dihedral*, *improper*\ )
take a *type* as an argument. The specified *type* can be a
:doc:`type label <Howto_type_labels>`. Otherwise, the type should be an
integer from 0 to :math:`N`, where :math:`N` is the number of relevant
types (atom types, bond types, etc.). A value of 0 is only relevant for
style *bond*\ ; see details below. In all cases, a wildcard asterisk
style *bond*\ ; see details below. For numeric types, a wildcard asterisk
can be used in place of or in conjunction with the *type* argument to
specify a range of types. This takes the form "\*" or "\*n" or "m\*" or
"m\*n". If :math:`N` is the number of types, then an asterisk with no numeric
values means all types from 0 to :math:`N`. A leading asterisk means all
types from 0 to n (inclusive). A trailing asterisk means all types
from m to N (inclusive). A middle asterisk means all types from m to
n (inclusive). Note that it is fine to include a type of 0 for
non-bond styles; it will simply be ignored.
"m\*n". If :math:`N` is the number of types, then an asterisk with no
numeric values means all types from 0 to :math:`N`. A leading asterisk
means all types from 0 to n (inclusive). A trailing asterisk means all
types from m to N (inclusive). A middle asterisk means all types from m to
n (inclusive). Note that it is fine to include a type of 0 for non-bond
styles; it will simply be ignored.
For style *multi* all bond, angle, dihedral, and improper interactions
of any type, involving atoms in the group, are turned off.

30
src/delete_bonds.cpp
View File

@ -85,19 +85,37 @@ void DeleteBonds::command(int narg, char **arg)
if (narg < 3) error->all(FLERR,"Illegal delete_bonds command");
int n = -1;
if (style == ATOM) n = atom->ntypes;
if (style == BOND) n = atom->nbondtypes;
if (style == ANGLE) n = atom->nangletypes;
if (style == DIHEDRAL) n = atom->ndihedraltypes;
if (style == IMPROPER) n = atom->nimpropertypes;
char *typestr = nullptr;
if (style == ATOM) {
n = atom->ntypes;
typestr = utils::expand_type(FLERR, arg[2], Atom::ATOM, lmp);
}
if (style == BOND) {
n = atom->nbondtypes;
typestr = utils::expand_type(FLERR, arg[2], Atom::BOND, lmp);
}
if (style == ANGLE) {
n = atom->nangletypes;
typestr = utils::expand_type(FLERR, arg[2], Atom::ANGLE, lmp);
}
if (style == DIHEDRAL) {
n = atom->ndihedraltypes;
typestr = utils::expand_type(FLERR, arg[2], Atom::DIHEDRAL, lmp);
}
if (style == IMPROPER) {
n = atom->nimpropertypes;
typestr = utils::expand_type(FLERR, arg[2], Atom::IMPROPER, lmp);
}
tlist = new int[n+1];
for (int i = 0; i <= n; i++) tlist[i] = 0;
int nlo,nhi;
utils::bounds(FLERR,arg[2],0,n,nlo,nhi,error);
if (typestr) nlo = nhi = utils::inumeric(FLERR, typestr, false, lmp);
else utils::bounds(FLERR, arg[2], 0, n, nlo, nhi, error);
for (int i = nlo; i <= nhi; i++) tlist[i] = 1;
iarg++;
delete[] typestr;
}
// grab optional keywords