From 4e411364ffa4f79df1378f0c21a4f8a482ea76e5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 21 Apr 2017 14:01:38 -0400
Subject: [PATCH] add support to pair_modify to selectively disable
compute/tally callbacks in sub-styles for pair hybrid and hybrid/overlay
---
doc/src/pair_hybrid.txt | 6 ++++++
doc/src/pair_modify.txt | 29 ++++++++++++++++++++++-------
src/pair_hybrid.cpp | 24 +++++++++++++++++++++---
src/pair_hybrid.h | 1 +
4 files changed, 50 insertions(+), 10 deletions(-)
diff --git a/doc/src/pair_hybrid.txt b/doc/src/pair_hybrid.txt
index 7ef54e7f07..1c0eee27a1 100644
--- a/doc/src/pair_hybrid.txt
+++ b/doc/src/pair_hybrid.txt
@@ -225,6 +225,12 @@ special_bonds lj/coul 1e-20 1e-20 0.5
pair_hybrid tersoff lj/cut/coul/long 12.0
pair_modify pair tersoff special lj/coul 1.0 1.0 1.0 :pre
+For use with the various "compute */tally"_compute_tally.html
+computes, the "pair_modify compute/tally"_pair_modify.html
+command can be used to selectively turn off processing of
+the compute tally styles, for example, if those pair styles
+(e.g. manybody styles) do not support this feature.
+
See the "pair_modify"_pair_modify.html doc page for details on
the specific syntax, requirements and restrictions.
diff --git a/doc/src/pair_modify.txt b/doc/src/pair_modify.txt
index 03fb80ae5e..34dbb5bc3d 100644
--- a/doc/src/pair_modify.txt
+++ b/doc/src/pair_modify.txt
@@ -15,11 +15,13 @@ pair_modify keyword values ... :pre
one or more keyword/value pairs may be listed :ulb,l
keyword = {pair} or {shift} or {mix} or {table} or {table/disp} or {tabinner} or {tabinner/disp} or {tail} or {compute} :l
{pair} values = sub-style N {special} which wt1 wt2 wt3
+ or sub-style N {compute/tally} flag
sub-style = sub-style of "pair hybrid"_pair_hybrid.html
N = which instance of sub-style (only if sub-style is used multiple times)
- {special} which wt1 wt2 wt3 = override {special_bonds} settings (optional)
- which = {lj/coul} or {lj} or {coul}
- w1,w2,w3 = 1-2, 1-3, and 1-4 weights from 0.0 to 1.0 inclusive
+ {special} which wt1 wt2 wt3 = override {special_bonds} settings (optional)
+ which = {lj/coul} or {lj} or {coul}
+ w1,w2,w3 = 1-2, 1-3, and 1-4 weights from 0.0 to 1.0 inclusive
+ {compute/tally} flag = {yes} or {no}
{mix} value = {geometric} or {arithmetic} or {sixthpower}
{shift} value = {yes} or {no}
{table} value = N
@@ -40,6 +42,7 @@ pair_modify shift yes mix geometric
pair_modify tail yes
pair_modify table 12
pair_modify pair lj/cut compute no
+pair_modify pair tersoff compute/tally no
pair_modify pair lj/cut/coul/long 1 special lj/coul 0.0 0.0 0.0 :pre
[Description:]
@@ -60,9 +63,12 @@ keywords will be applied to. Note that if the {pair} keyword is not
used, and the pair style is {hybrid} or {hybrid/overlay}, then all the
specified keywords will be applied to all sub-styles.
-The {special} keyword can only be used in conjunction with the {pair}
-keyword and must directly follow it. It allows to override the
+The {special} and {compute/tally} keywords can [only] be used in
+conjunction with the {pair} keyword and must directly follow it.
+{special} allows to override the
"special_bonds"_special_bonds.html settings for the specified sub-style.
+{compute/tally} allows to disable or enable registering
+"compute */tally"_compute_tally.html computes for a given sub-style.
More details are given below.
The {mix} keyword affects pair coefficients for interactions between
@@ -231,6 +237,14 @@ setting. Substituting 1.0e-10 for 0.0 and 0.9999999999 for 1.0 is
usually a sufficient workaround in this case without causing a
significant error.
+The {compute/tally} keyword takes exactly 1 argument ({no} or {yes}),
+and allows to selectively disable or enable processing of the various
+"compute */tally"_compute_tally.html styles for a given
+"pair hybrid or hybrid/overlay"_pair_hybrid.html sub-style.
+
+NOTE: Any "pair_modify pair compute/tally" command must be issued
+[before] the corresponding compute style is defined.
+
:line
[Restrictions:] none
@@ -240,8 +254,9 @@ conflicting options. You cannot use {tail} yes with 2d simulations.
[Related commands:]
-"pair_style"_pair_style.html, "pair_coeff"_pair_coeff.html,
-"thermo_style"_thermo_style.html
+"pair_style"_pair_style.html, "pair_style hybrid"_pair_hybrid.html,
+pair_coeff"_pair_coeff.html, "thermo_style"_thermo_style.html,
+"compute */tally"_compute_tally.html
[Default:]
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index e327066183..fa79f1cf97 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -33,7 +33,7 @@ using namespace LAMMPS_NS;
PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
styles(NULL), keywords(NULL), multiple(NULL), nmap(NULL),
- map(NULL), special_lj(NULL), special_coul(NULL)
+ map(NULL), special_lj(NULL), special_coul(NULL), compute_tally(NULL)
{
nstyles = 0;
@@ -62,6 +62,7 @@ PairHybrid::~PairHybrid()
delete [] special_lj;
delete [] special_coul;
+ delete [] compute_tally;
delete [] svector;
@@ -175,7 +176,7 @@ void PairHybrid::compute(int eflag, int vflag)
void PairHybrid::add_tally_callback(Compute *ptr)
{
for (int m = 0; m < nstyles; m++)
- styles[m]->add_tally_callback(ptr);
+ if (compute_tally[m]) styles[m]->add_tally_callback(ptr);
}
/* ---------------------------------------------------------------------- */
@@ -183,7 +184,7 @@ void PairHybrid::add_tally_callback(Compute *ptr)
void PairHybrid::del_tally_callback(Compute *ptr)
{
for (int m = 0; m < nstyles; m++)
- styles[m]->del_tally_callback(ptr);
+ if (compute_tally[m]) styles[m]->del_tally_callback(ptr);
}
/* ---------------------------------------------------------------------- */
@@ -270,6 +271,8 @@ void PairHybrid::settings(int narg, char **arg)
special_lj = new double*[narg];
special_coul = new double*[narg];
+ compute_tally = new int[narg];
+
// allocate each sub-style
// allocate uses suffix, but don't store suffix version in keywords,
// else syntax in coeff() will not match
@@ -289,6 +292,7 @@ void PairHybrid::settings(int narg, char **arg)
styles[nstyles] = force->new_pair(arg[iarg],1,dummy);
force->store_style(keywords[nstyles],arg[iarg],0);
special_lj[nstyles] = special_coul[nstyles] = NULL;
+ compute_tally[nstyles] = 1;
jarg = iarg + 1;
while (jarg < narg && !force->pair_map->count(arg[jarg])) jarg++;
@@ -799,6 +803,20 @@ void PairHybrid::modify_params(int narg, char **arg)
iarg += 5;
}
+ // if 2nd keyword (after pair) is compute/tally:
+ // set flag to register USER-TALLY computes accordingly
+
+ if (iarg < narg && strcmp(arg[iarg],"compute/tally") == 0) {
+ if (narg < iarg+2)
+ error->all(FLERR,"Illegal pair_modify compute/tally command");
+ if (strcmp(arg[iarg+1],"yes") == 0) {
+ compute_tally[m] = 1;
+ } else if (strcmp(arg[iarg+1],"no") == 0) {
+ compute_tally[m] = 0;
+ } else error->all(FLERR,"Illegal pair_modify compute/tally command");
+ iarg += 2;
+ }
+
// apply the remaining keywords to the base pair style itself and the
// sub-style except for "pair" and "special".
// the former is important for some keywords like "tail" or "compute"
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 8fd0b9e4e0..b8b9af5f40 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -72,6 +72,7 @@ class PairHybrid : public Pair {
int ***map; // list of sub-styles itype,jtype points to
double **special_lj; // list of per style LJ exclusion factors
double **special_coul; // list of per style Coulomb exclusion factors
+ int *compute_tally; // list of on/off flags for tally computes
void allocate();
void flags();
--
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