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direct type label support for mass command

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This commit is contained in:
Jacob Gissinger
2021-12-08 16:04:22 -05:00
parent cac7c59bb6
commit 5945e578b8
3 changed files with 33 additions and 13 deletions
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21
doc/src/mass.rst
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@ -10,7 +10,7 @@ Syntax
mass I value
* I = atom type (see asterisk form below)
* I = atom type (see asterisk form below), or type label
* value = mass
Examples
@ -22,6 +22,9 @@ Examples
mass * 62.5
mass 2* 62.5
labelmap atom 1 C
mass C 12.01
Description
"""""""""""
@ -30,12 +33,16 @@ values can also be set in the :doc:`read_data <read_data>` data file
using the "Masses" keyword. See the :doc:`units <units>` command for
what mass units to use.
The I index can be specified in one of two ways. An explicit numeric
value can be used, as in the first example above. Or a wild-card
asterisk can be used to set the mass for multiple atom types. This
takes the form "\*" or "\*n" or "n\*" or "m\*n". If N = the number of
atom types, then an asterisk with no numeric values means all types
from 1 to N. A leading asterisk means all types from 1 to n
The I index can be specified in one of several ways. An explicit
numeric value can be used, as in the first example above. Or I can be
a type label, which is an alphanumeric string defined by the
:doc:`labelmap <labelmap>` command or in a section of a data file read
by the :doc:`read_data <read_data>` command, and which converts
internally to a numeric type. Or a wild-card asterisk can be used to
set the mass for multiple atom types. This takes the form "\*" or
"\*n" or "n\*" or "m\*n", where m and n are numbers. If N = the
number of atom types, then an asterisk with no numeric values means
all types from 1 to N. A leading asterisk means all types from 1 to n
(inclusive). A trailing asterisk means all types from n to N
(inclusive). A middle asterisk means all types from m to n
(inclusive).

6
doc/src/pair_coeff.rst
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@ -26,6 +26,10 @@ Examples
pair_coeff * 3 morse.table ENTRY1
pair_coeff 1 2 lj/cut 1.0 1.0 2.5 (for pair_style hybrid)
labelmap atom 1 C
labelmap atom 2 H
pair_coeff C H 1.0 1.0 2.5
Description
"""""""""""
@ -41,7 +45,7 @@ alphanumeric string defined by the :doc:`labelmap <labelmap>` command
or in a section of a data file read by the :doc:`read_data
<read_data>` command, and which converts internally to a numeric type.
Internally, LAMMPS will set coefficients for the symmetric J,I
interaction to the same values as the I <= J interaction.
interaction to the same values as the I,J interaction.
For numeric values only, a wildcard asterisk can be used in place of
or in conjunction with the I,J arguments to set the coefficients for

9
src/atom.cpp
View File

@ -1849,6 +1849,14 @@ void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg)
{
if (mass == nullptr) error->all(file,line,"Cannot set mass for this atom style");
if (!isdigit(arg[0][0]) && arg[0][0] != '*') {
std::string typestr(arg[0]);
int itype = atom->find_label(typestr,Atom::ATOM);
mass[itype] = utils::numeric(FLERR,arg[1],false,lmp);
mass_setflag[itype] = 1;
if (mass[itype] <= 0.0) error->all(file,line,"Invalid mass value");
} else {
int lo,hi;
utils::bounds(file,line,arg[0],1,ntypes,lo,hi,error);
if (lo < 1 || hi > ntypes) error->all(file,line,"Invalid type for mass set");
@ -1859,6 +1867,7 @@ void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg)
if (mass[itype] <= 0.0) error->all(file,line,"Invalid mass value");
}
}
}
/* ----------------------------------------------------------------------