Name change hybridpair->pair/hybrid (0761c4db) · Commits · 郑智淋 / lammps

doc/src/compute_pressure.txt

+1 −1

Original line number	Diff line number	Diff line
		@@ -22,7 +22,7 @@ keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {ks

		compute 1 all pressure thermo_temp
		compute 1 all pressure NULL pair bond
		compute 1 all pressure NULL hybridpair lj/cut :pre
		compute 1 all pressure NULL pair/hybrid lj/cut :pre

		[Description:]

src/compute_pressure.cpp

+10 −10

Original line number	Diff line number	Diff line
		@@ -67,7 +67,7 @@ ComputePressure::ComputePressure(LAMMPS lmp, int narg, char *arg) :

		// process optional args

		hybridpairflag = 0;
		pairhybridflag = 0;
		if (narg == 4) {
		keflag = 1;
		pairflag = 1;
		@@ -81,7 +81,7 @@ 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) {
		else if (strcmp(arg[iarg],"pair/hybrid") == 0) {
		int n = strlen(arg[++iarg]) + 1;
		if (lmp->suffix) n += strlen(lmp->suffix) + 1;
		pstyle = new char[n];
		@@ -100,17 +100,17 @@ ComputePressure::ComputePressure(LAMMPS lmp, int narg, char *arg) :

		// check if pair style with and without suffix exists

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

		if (!hybridpair)
		if (!pairhybrid)
		error->all(FLERR,"Unrecognized pair style in compute pressure command");

		hybridpairflag = 1;
		pairhybridflag = 1;
		}
		else if (strcmp(arg[iarg],"pair") == 0) pairflag = 1;
		else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1;
		@@ -173,7 +173,7 @@ void ComputePressure::init()
		nvirial = 0;
		vptr = NULL;

		if (hybridpairflag && force->pair) nvirial++;
		if (pairhybridflag && force->pair) nvirial++;
		if (pairflag && force->pair) nvirial++;
		if (bondflag && atom->molecular && force->bond) nvirial++;
		if (angleflag && atom->molecular && force->angle) nvirial++;
		@@ -186,10 +186,10 @@ void ComputePressure::init()
		if (nvirial) {
		vptr = new double*[nvirial];
		nvirial = 0;
		if (hybridpairflag && force->pair) {
		if (pairhybridflag && force->pair) {
		PairHybrid ph = (PairHybrid ) force->pair;
		ph->no_virial_fdotr_compute = 1;
		vptr[nvirial++] = hybridpair->virial;
		vptr[nvirial++] = pairhybrid->virial;
		}
		if (pairflag && force->pair) vptr[nvirial++] = force->pair->virial;
		if (bondflag && force->bond) vptr[nvirial++] = force->bond->virial;

src/compute_pressure.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -41,8 +41,8 @@ class ComputePressure : public Compute {
		Compute *temperature;
		char *id_temp;
		double virial[6];
		int hybridpairflag;
		class Pair *hybridpair;
		int pairhybridflag;
		class Pair *pairhybrid;
		int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
		int fixflag,kspaceflag;

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