From 167a51538e1689c45d045afa457a3514c50e866b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 30 May 2017 21:52:32 -0400
Subject: [PATCH] support atom style variables for assigning image flags with
the set command
---
doc/src/set.txt | 1 +
src/set.cpp | 12 +++++++++---
2 files changed, 10 insertions(+), 3 deletions(-)
diff --git a/doc/src/set.txt b/doc/src/set.txt
index 6b59bf1332..0b428d56ed 100644
--- a/doc/src/set.txt
+++ b/doc/src/set.txt
@@ -80,6 +80,7 @@ keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \
value can be an atom-style variable (see below)
{image} nx ny nz
nx,ny,nz = which periodic image of the simulation box the atom is in
+ any of nx,ny,nz can be an atom-style variable (see below)
{bond} value = bond type for all bonds between selected atoms
{angle} value = angle type for all angles between selected atoms
{dihedral} value = dihedral type for all dihedrals between selected atoms
diff --git a/src/set.cpp b/src/set.cpp
index 4ed07d423b..b97a96167c 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -327,15 +327,18 @@ void Set::command(int narg, char **arg)
ximageflag = yimageflag = zimageflag = 0;
if (strcmp(arg[iarg+1],"NULL") != 0) {
ximageflag = 1;
- ximage = force->inumeric(FLERR,arg[iarg+1]);
+ if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+ else ximage = force->inumeric(FLERR,arg[iarg+1]);
}
if (strcmp(arg[iarg+2],"NULL") != 0) {
yimageflag = 1;
- yimage = force->inumeric(FLERR,arg[iarg+2]);
+ if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) varparse(arg[iarg+2],2);
+ else yimage = force->inumeric(FLERR,arg[iarg+2]);
}
if (strcmp(arg[iarg+3],"NULL") != 0) {
zimageflag = 1;
- zimage = force->inumeric(FLERR,arg[iarg+3]);
+ if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) varparse(arg[iarg+3],3);
+ else zimage = force->inumeric(FLERR,arg[iarg+3]);
}
if (ximageflag && ximage && !domain->xperiodic)
error->all(FLERR,
@@ -789,6 +792,9 @@ void Set::set(int keyword)
int xbox = (atom->image[i] & IMGMASK) - IMGMAX;
int ybox = (atom->image[i] >> IMGBITS & IMGMASK) - IMGMAX;
int zbox = (atom->image[i] >> IMG2BITS) - IMGMAX;
+ if (varflag1) ximage = static_cast<int>(xvalue);
+ if (varflag2) yimage = static_cast<int>(yvalue);
+ if (varflag3) zimage = static_cast<int>(zvalue);
if (ximageflag) xbox = ximage;
if (yimageflag) ybox = yimage;
if (zimageflag) zbox = zimage;
--
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