From 3c41295e7077b592351676c19e0ff45779553f91 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 8 Oct 2018 17:23:22 +0200
Subject: [PATCH] change implementation to be consistent with pair_coeff and
remain backward compatible
---
doc/src/compute_pair.txt | 27 ++++++++++-----------------
src/compute_pair.cpp | 32 +++++++++++++++++---------------
2 files changed, 27 insertions(+), 32 deletions(-)
diff --git a/doc/src/compute_pair.txt b/doc/src/compute_pair.txt
index 1a3ec06508..b36d61f71c 100644
--- a/doc/src/compute_pair.txt
+++ b/doc/src/compute_pair.txt
@@ -10,22 +10,20 @@ compute pair command :h3
[Syntax:]
-compute ID group-ID pair pstyle keyword value :pre
+compute ID group-ID pair pstyle \[nstyle\] \[evalue\] :pre
ID, group-ID are documented in "compute"_compute.html command :ulb,l
pair = style name of this compute command :l
pstyle = style name of a pair style that calculates additional values :l
-zero or more keyword/value pairs may be appended :l
-keyword = {evalue} or {nsub}
- {evalue} arg = {epair} or {evdwl} or {ecoul}
- {nsub} n = use the {n}-th instance of a sub-style in a pair_style hybrid or hybrid/overlay command :pre
+nsub = {n}-instance of a substyle, if a pair style is used multiple times in a hybrid style :l
+{evalue} = {epair} or {evdwl} or {ecoul} or blank (optional) :l
:ule
[Examples:]
compute 1 all pair gauss
-compute 1 all pair lj/cut/coul/cut evalue ecoul
-compute 1 all pair tersoff nsub 2
+compute 1 all pair lj/cut/coul/cut ecoul
+compute 1 all pair tersoff 2 epair
compute 1 all pair reax :pre
[Description:]
@@ -39,15 +37,10 @@ NOTE: The group specified for this command is [ignored].
The specified {pstyle} must be a pair style used in your simulation
either by itself or as a sub-style in a "pair_style hybrid or
hybrid/overlay"_pair_hybrid.html command. If the sub-style is
-used more than once, an additional keyword {nsub} has to be
-specified in order to choose which instance of the sub-style will
-be used by the compute.
-
-NOTE: The {nsub} keyword should be used only if the sub-style occurs
-multiple times. Its value must be an integer from 1 to M, where M is
-the number of times the sub-style is listed in the "pair_style hybrid
-or hybrid/overlay"_pair_hybrid.html" command. If the pair style is
-used only once, {nsub} must remain zero.
+used more than once, an additional number {nsub} has to be specified
+in order to choose which instance of the sub-style will be used by
+the compute. Not specifying the number in this case will cause the
+compute to fail.
The {evalue} setting is optional. All
pair styles tally a potential energy {epair} which may be broken into
@@ -55,7 +48,7 @@ two parts: {evdwl} and {ecoul} such that {epair} = {evdwl} + {ecoul}.
If the pair style calculates Coulombic interactions, their energy will
be tallied in {ecoul}. Everything else (whether it is a Lennard-Jones
style van der Waals interaction or not) is tallied in {evdwl}. If
-{evalue} is specified as {epair}, then {epair} is stored
+{evalue} is blank or specified as {epair}, then {epair} is stored
as a global scalar by this compute. This is useful when using
"pair_style hybrid"_pair_hybrid.html if you want to know the portion
of the total energy contributed by one sub-style. If {evalue} is
diff --git a/src/compute_pair.cpp b/src/compute_pair.cpp
index 6129f192e2..9690f140c5 100644
--- a/src/compute_pair.cpp
+++ b/src/compute_pair.cpp
@@ -13,6 +13,7 @@
#include <mpi.h>
#include <cstring>
+#include <cctype>
#include "compute_pair.h"
#include "update.h"
#include "force.h"
@@ -43,23 +44,24 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) :
int iarg = 4;
nsub = 0;
+ evalue = NPAIR;
+
+ if (narg > iarg) {
+ if (isdigit(arg[iarg][0])) {
+ nsub = force->inumeric(FLERR,arg[iarg]);
+ ++iarg;
+ if (nsub <= 0)
+ error->all(FLERR,"Illegal compute pair command");
+ }
+ }
- while (iarg < narg) {
- if (strcmp(arg[iarg],"evalue") == 0) {
- if (iarg+2 > narg) error->all(FLERR,"Illegal compute pair command");
- if (strcmp(arg[iarg+1],"epair") == 0) evalue = EPAIR;
- else if (strcmp(arg[iarg+1],"evdwl") == 0) evalue = EVDWL;
- else if (strcmp(arg[iarg+1],"ecoul") == 0) evalue = ECOUL;
- else error->all(FLERR, "Unrecognized energy type");
- iarg += 2;
- } else if (strcmp(arg[iarg],"nsub") == 0) {
- if (iarg+2 > narg) error->all(FLERR,"Illegal compute pair command");
- nsub = force->inumeric(FLERR,arg[iarg+1]);
- iarg += 2;
- } else error->all(FLERR,"Illegal compute pair command");
-
+ if (narg > iarg) {
+ if (strcmp(arg[iarg],"epair") == 0) evalue = EPAIR;
+ else if (strcmp(arg[iarg],"evdwl") == 0) evalue = EVDWL;
+ else if (strcmp(arg[iarg],"ecoul") == 0) evalue = ECOUL;
+ else error->all(FLERR, "Illegal compute pair command");
+ ++iarg;
}
-
// check if pair style with and without suffix exists
--
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