Merge pull request #1150 from mkanski/compute_pair_multiple_pstyles (9a0c02a8) · Commits · 郑智淋 / lammps

doc/src/compute_pair.txt

+16 −9

Original line number	Diff line number	Diff line
		@@ -10,17 +10,20 @@ compute pair command :h3

		[Syntax:]

		compute ID group-ID pair pstyle evalue :pre
		compute ID group-ID pair pstyle \[nstyle\] \[evalue\] :pre

		ID, group-ID are documented in "compute"_compute.html command
		pair = style name of this compute command
		pstyle = style name of a pair style that calculates additional values
		evalue = {epair} or {evdwl} or {ecoul} or blank (optional setting) :ul
		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
		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 ecoul
		compute 1 all pair tersoff 2 epair
		compute 1 all pair reax :pre

		[Description:]
		@@ -33,15 +36,19 @@ 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.
		hybrid/overlay"_pair_hybrid.html command. If the sub-style is
		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; it may be left off the command. All
		The {evalue} setting is optional. All
		pair styles tally a potential energy {epair} which may be broken into
		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} or left out, 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
		@@ -82,4 +89,4 @@ the doc page for the pair style for details.

		[Default:]

		The default for {evalue} is {epair}.
		The keyword defaults are {evalue} = {epair}, nsub = 0.

src/compute_pair.cpp

+25 −9

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"
		@@ -29,7 +30,7 @@ ComputePair::ComputePair(LAMMPS lmp, int narg, char *arg) :
		Compute(lmp, narg, arg),
		pstyle(NULL), pair(NULL), one(NULL)
		{
		if (narg < 4 \|\| narg > 5) error->all(FLERR,"Illegal compute pair command");
		if (narg < 4) error->all(FLERR,"Illegal compute pair command");

		scalar_flag = 1;
		extscalar = 1;
		@@ -41,19 +42,34 @@ ComputePair::ComputePair(LAMMPS lmp, int narg, char *arg) :
		pstyle = new char[n];
		strcpy(pstyle,arg[3]);

		if (narg == 5) {
		if (strcmp(arg[4],"epair") == 0) evalue = EPAIR;
		if (strcmp(arg[4],"evdwl") == 0) evalue = EVDWL;
		if (strcmp(arg[4],"ecoul") == 0) evalue = ECOUL;
		} else evalue = EPAIR;
		int iarg = 4;
		nsub = 0;
		evalue = EPAIR;

		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

		pair = force->pair_match(pstyle,1);
		pair = force->pair_match(pstyle,1,nsub);
		if (!pair && lmp->suffix) {
		strcat(pstyle,"/");
		strcat(pstyle,lmp->suffix);
		pair = force->pair_match(pstyle,1);
		pair = force->pair_match(pstyle,1,nsub);
		}

		if (!pair)
		@@ -84,7 +100,7 @@ void ComputePair::init()
		{
		// recheck for pair style in case it has been deleted

		pair = force->pair_match(pstyle,1);
		pair = force->pair_match(pstyle,1,nsub);
		if (!pair)
		error->all(FLERR,"Unrecognized pair style in compute pair command");
		}

src/compute_pair.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -33,7 +33,7 @@ class ComputePair : public Compute {
		void compute_vector();

		private:
		int evalue,npair;
		int evalue,npair,nsub;
		char *pstyle;
		class Pair *pair;
		double *one;

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