change implementation to be consistent with pair_coeff and remain backward compatible (3c41295e) · Commits · 郑智淋 / lammps

doc/src/compute_pair.txt

+10 −17

Original line number	Diff line number	Diff line
		@@ -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

src/compute_pair.cpp

+17 −15

Original line number	Diff line number	Diff line
		@@ -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;

		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");

		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");
		}
		}

		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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