Extend compute pair to handle multiple instances of a given pair style (1e9778b8) · Commits · 郑智淋 / lammps

doc/src/compute_pair.txt

+23 −10

Original line number	Diff line number	Diff line
		@@ -10,17 +10,22 @@ compute pair command :h3

		[Syntax:]

		compute ID group-ID pair pstyle evalue :pre
		compute ID group-ID pair pstyle keyword value :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
		zero or more keyword/value pairs may be appended :l
		keyword = {evalue} or {nsub}
		{evalue} arg = {epair} or {evdwl} or {ecoul}
		{nsub} n = use {n}-th instance of a sub-style in a pair_style hybrid or hybrid/overlay command :pre
		:ule

		[Examples:]

		compute 1 all pair gauss
		compute 1 all pair lj/cut/coul/cut ecoul
		compute 1 all pair lj/cut/coul/cut evalue ecoul
		compute 1 all pair tersoff nsub 2
		compute 1 all pair reax :pre

		[Description:]
		@@ -33,15 +38,23 @@ 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, additional keyword {nsub} has to be specified in
		order to choose a single instance.

		The {evalue} setting is optional; it may be left off the command. All
		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 once, {nsub} must remain zero.

		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 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 +95,4 @@ 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

+23 −9

Original line number	Diff line number	Diff line
		@@ -29,7 +29,7 @@ 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 +41,33 @@ 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;

		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");

		}


		// 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 +98,7 @@ 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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