Better compute_pressure hybrid and doc (6a6d08e1) · Commits · 郑智淋 / lammps

doc/src/compute_pressure.txt

+6 −2

Original line number	Diff line number	Diff line
		@@ -16,12 +16,13 @@ ID, group-ID are documented in "compute"_compute.html command
		pressure = style name of this compute command
		temp-ID = ID of compute that calculates temperature, can be NULL if not needed
		zero or more keywords may be appended
		keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} or {fix} or {virial} :ul
		keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} or {fix} or {virial} or {hybridpair} :ul

		[Examples:]

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

		[Description:]

		@@ -67,6 +68,9 @@ extra keywords are listed, then only those components are summed to
		compute temperature or ke and/or the virial. The {virial} keyword
		means include all terms except the kinetic energy {ke}.

		The {hybridpair} keyword means to only include contribution
		from a subpair in a {hybrid} or {hybrid/overlay} pair style.

		Details of how LAMMPS computes the virial efficiently for the entire
		system, including for many-body potentials and accounting for the
		effects of periodic boundary conditions are discussed in

src/compute_pressure.cpp

+36 −14

Original line number	Diff line number	Diff line
		@@ -81,8 +81,37 @@ 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],"hybridpair") == 0) {
		int n = strlen(arg[++iarg]) + 1;
		if (lmp->suffix) n += strlen(lmp->suffix) + 1;
		pstyle = new char[n];
		strcpy(pstyle,arg[iarg++]);

		nsub = 0;

		if (narg > iarg) {
		if (isdigit(arg[iarg][0])) {
		nsub = force->inumeric(FLERR,arg[iarg]);
		++iarg;
		if (nsub <= 0)
		error->all(FLERR,"Illegal compute pressure command");
		}
		}

		// check if pair style with and without suffix exists

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

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

		hybridpairflag = 1;
		}
		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;
		@@ -144,12 +173,7 @@ 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 (hybridpairflag && force->pair) nvirial++;
		if (pairflag && force->pair) nvirial++;
		if (bondflag && atom->molecular && force->bond) nvirial++;
		if (angleflag && atom->molecular && force->angle) nvirial++;
		@@ -162,12 +186,10 @@ void ComputePressure::init()
		if (nvirial) {
		vptr = new double*[nvirial];
		nvirial = 0;
		if (hybridpairflag > 0 && force->pair) {
		if (strstr(force->pair_style, "hybrid")) {
		if (hybridpairflag && force->pair) {
		PairHybrid ph = (PairHybrid ) force->pair;
		if (hybridpairflag <= ph->nstyles)
		vptr[nvirial++] = ph->styles[hybridpairflag-1]->virial;
		}
		ph->no_virial_fdotr_compute = 1;
		vptr[nvirial++] = hybridpair->virial;
		}
		if (pairflag && force->pair) vptr[nvirial++] = force->pair->virial;
		if (bondflag && force->bond) vptr[nvirial++] = force->bond->virial;

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