Add keyword hybridpair for compute_pressure only on a certain pair of a hybrid pair (7fab12c3) · Commits · 郑智淋 / lammps

src/compute_pressure.cpp

+17 −0

Original line number	Diff line number	Diff line
		@@ -22,6 +22,7 @@
		#include "fix.h"
		#include "force.h"
		#include "pair.h"
		#include "pair_hybrid.h"
		#include "bond.h"
		#include "angle.h"
		#include "dihedral.h"
		@@ -66,6 +67,7 @@ ComputePressure::ComputePressure(LAMMPS lmp, int narg, char *arg) :

		// process optional args

		hybridpairflag = 0;
		if (narg == 4) {
		keflag = 1;
		pairflag = 1;
		@@ -79,6 +81,8 @@ ComputePressure::ComputePressure(LAMMPS lmp, int narg, char *arg) :
		int iarg = 4;
		while (iarg < narg) {
		if (strcmp(arg[iarg],"ke") == 0) keflag = 1;
		else if (strcmp(arg[iarg],"hybridpair") == 0)
		hybridpairflag = force->inumeric(FLERR, arg[++iarg]);
		else if (strcmp(arg[iarg],"pair") == 0) pairflag = 1;
		else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1;
		else if (strcmp(arg[iarg],"angle") == 0) angleflag = 1;
		@@ -140,6 +144,12 @@ void ComputePressure::init()
		nvirial = 0;
		vptr = NULL;

		if (hybridpairflag > 0 && force->pair) {
		if (strstr(force->pair_style, "hybrid")) {
		PairHybrid ph = (PairHybrid ) force->pair;
		if (hybridpairflag <= ph->nstyles) nvirial++;
		}
		}
		if (pairflag && force->pair) nvirial++;
		if (bondflag && atom->molecular && force->bond) nvirial++;
		if (angleflag && atom->molecular && force->angle) nvirial++;
		@@ -152,6 +162,13 @@ void ComputePressure::init()
		if (nvirial) {
		vptr = new double*[nvirial];
		nvirial = 0;
		if (hybridpairflag > 0 && force->pair) {
		if (strstr(force->pair_style, "hybrid")) {
		PairHybrid ph = (PairHybrid ) force->pair;
		if (hybridpairflag <= ph->nstyles)
		vptr[nvirial++] = ph->styles[hybridpairflag-1]->virial;
		}
		}
		if (pairflag && force->pair) vptr[nvirial++] = force->pair->virial;
		if (bondflag && force->bond) vptr[nvirial++] = force->bond->virial;
		if (angleflag && force->angle) vptr[nvirial++] = force->angle->virial;

src/compute_pressure.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -41,6 +41,7 @@ class ComputePressure : public Compute {
		Compute *temperature;
		char *id_temp;
		double virial[6];
		int hybridpairflag;
		int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
		int fixflag,kspaceflag;

src/pair_hybrid.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -33,6 +33,7 @@ class PairHybrid : public Pair {
		friend class Respa;
		friend class Info;
		friend class PairDeprecated;
		friend class ComputePressure;
		public:
		PairHybrid(class LAMMPS *);
		virtual ~PairHybrid();

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