ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

also support bcolor, bdiam

Browse Source 
(type label support)
This commit is contained in:
Jacob Gissinger
2024-08-04 19:35:02 -04:00
parent a0f4da37e9
commit f20aa6271c
2 changed files with 18 additions and 17 deletions
Download Patch File Download Diff File Expand all files Collapse all files

31
doc/src/dump_image.rst
View File

@ -139,10 +139,10 @@ Syntax
*backcolor* arg = color *backcolor* arg = color
color = name of color for background color = name of color for background
*bcolor* args = type color *bcolor* args = type color
type = bond type or range of types (see below) type = bond type (numeric or type label) or range of numeric types (see below)
color = name of color or color1/color2/... color = name of color or color1/color2/...
*bdiam* args = type diam *bdiam* args = type diam
type = bond type or range of types (see below) type = bond type (numeric or type label) or range of numeric types (see below)
diam = diameter of bonds of that type (distance units) diam = diameter of bonds of that type (distance units)
*bitrate* arg = rate *bitrate* arg = rate
rate = target bitrate for movie in kbps rate = target bitrate for movie in kbps
@ -909,14 +909,15 @@ The *bcolor* keyword can be used with the dump image command, with its
*bond* keyword, when its color setting is *type*, to set the color *bond* keyword, when its color setting is *type*, to set the color
that bonds of each type will be drawn in the image. that bonds of each type will be drawn in the image.
The specified *type* should be an integer from 1 to :math:`N`, where :math:`N` The specified *type* should be a type label or integer from 1 to
is the number of bond types. A wildcard asterisk can be used in place of or :math:`N`, where :math:`N` is the number of bond types. For numeric
in conjunction with the *type* argument to specify a range of bond types, a wildcard asterisk can be used in place of or in conjunction
types. This takes the form "\*" or "\*n" or "m\*" or "m\*n". If :math:`N` with the *type* argument to specify a range of bond types. This takes
is the number of bond types, then an asterisk with no numerical values the form "\*" or "\*n" or "m\*" or "m\*n". If :math:`N` is the number
means all types from 1 to :math:`N`. A leading asterisk means all types from of bond types, then an asterisk with no numerical values means all
1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` types from 1 to :math:`N`. A leading asterisk means all types from 1
(inclusive). A middle asterisk means all types from m to n to n (inclusive). A trailing asterisk means all types from m to
:math:`N` (inclusive). A middle asterisk means all types from m to n
(inclusive). (inclusive).
The specified *color* can be a single color which is any of the 140 The specified *color* can be a single color which is any of the 140
@ -932,11 +933,11 @@ of the specified bond types.
The *bdiam* keyword can be used with the dump image command, with its The *bdiam* keyword can be used with the dump image command, with its
*bond* keyword, when its *diam* setting is *type*, to set the diameter *bond* keyword, when its *diam* setting is *type*, to set the diameter
that bonds of each type will be drawn in the image. The specified that bonds of each type will be drawn in the image. The specified
*type* should be an integer from 1 to Nbondtypes. As with the *type* should be a type label or integer from 1 to Nbondtypes. As with
*bcolor* keyword, a wildcard asterisk can be used as part of the the *bcolor* keyword, a wildcard asterisk can be used as part of the
*type* argument to specify a range of bond types. The specified *type* argument to specify a range of numeric bond types. The
*diam* is the size in whatever distance :doc:`units <units>` you are specified *diam* is the size in whatever distance :doc:`units <units>`
using (e.g., Angstroms). you are using (e.g., Angstroms).
---------- ----------

4
src/dump_image.cpp
View File

@ -1588,7 +1588,7 @@ int DumpImage::modify_param(int narg, char **arg)
if (atom->nbondtypes == 0) if (atom->nbondtypes == 0)
error->all(FLERR,"Dump modify bcolor not allowed with no bond types"); error->all(FLERR,"Dump modify bcolor not allowed with no bond types");
int nlo,nhi; int nlo,nhi;
utils::bounds(FLERR,arg[1],1,atom->nbondtypes,nlo,nhi,error); utils::bounds_typelabel(FLERR,arg[1],1,atom->nbondtypes,nlo,nhi,lmp,Atom::BOND);
// process list of ncount colornames separated by '/' // process list of ncount colornames separated by '/'
// assign colors in round-robin fashion to bond types // assign colors in round-robin fashion to bond types
@ -1611,7 +1611,7 @@ int DumpImage::modify_param(int narg, char **arg)
if (atom->nbondtypes == 0) if (atom->nbondtypes == 0)
error->all(FLERR,"Dump modify bdiam not allowed with no bond types"); error->all(FLERR,"Dump modify bdiam not allowed with no bond types");
int nlo,nhi; int nlo,nhi;
utils::bounds(FLERR,arg[1],1,atom->nbondtypes,nlo,nhi,error); utils::bounds_typelabel(FLERR,arg[1],1,atom->nbondtypes,nlo,nhi,lmp,Atom::BOND);
double diam = utils::numeric(FLERR,arg[2],false,lmp); double diam = utils::numeric(FLERR,arg[2],false,lmp);
if (diam <= 0.0) error->all(FLERR,"Illegal dump_modify command"); if (diam <= 0.0) error->all(FLERR,"Illegal dump_modify command");
for (int i = nlo; i <= nhi; i++) bdiamtype[i] = diam; for (int i = nlo; i <= nhi; i++) bdiamtype[i] = diam;