Address feedback on PR #1503 (56ae35fb) · Commits · 郑智淋 / lammps

src/USER-HMA/compute_hma.cpp

+24 −23

Original line number	Diff line number	Diff line
		@@ -11,9 +11,9 @@
		See the README file in the top-level LAMMPS directory.
		------------------------------------------------------------------------- */

		#include <cmath>
		#include <cstring>
		#include <mpi.h>
		#include <math.h>
		#include <string.h>
		#include "compute_hma.h"
		#include "atom.h"
		#include "update.h"
		@@ -100,25 +100,29 @@ ComputeHMA::ComputeHMA(LAMMPS lmp, int narg, char *arg) :

		computeU = computeP = computeCv = -1;
		returnAnharmonic = 0;
		std::vector<int> extvec;
		size_vector = 0;
		memory->create(extlist, 3, "hma:extlist");
		for (int iarg=4; iarg<narg; iarg++) {
		if (!strcasecmp(arg[iarg], "u")) {
		computeU = extvec.size();
		extvec.push_back(1);
		if (!strcmp(arg[iarg], "u")) {
		if (computeU>-1) continue;
		computeU = size_vector;
		extlist[size_vector] = 1;
		}
		else if (!strcasecmp(arg[iarg], "p")) {
		else if (!strcmp(arg[iarg], "p")) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix hma command");
		computeP = extvec.size();
		if (computeP>-1) continue;
		computeP = size_vector;
		deltaPcap = force->numeric(FLERR, arg[iarg+1]);
		extvec.push_back(0);
		extlist[size_vector] = 0;
		iarg++;
		}
		else if (!strcasecmp(arg[iarg], "cv")) {
		computeCv = extvec.size();
		else if (!strcmp(arg[iarg], "cv")) {
		if (computeCv>-1) continue;
		computeCv = size_vector;
		comm_forward = 3;
		extvec.push_back(1);
		extlist[size_vector] = 1;
		}
		else if (!strcasecmp(arg[iarg], "anharmonic")) {
		else if (!strcmp(arg[iarg], "anharmonic")) {
		// the first time we're called, we'll grab lattice pressure and energy
		returnAnharmonic = -1;
		}
		@@ -127,15 +131,13 @@ ComputeHMA::ComputeHMA(LAMMPS lmp, int narg, char *arg) :
		}
		}

		if (extvec.size() == 0) {
		if (size_vector == 0) {
		error->all(FLERR,"Illegal fix hma command");
		}
		size_vector = extvec.size();
		memory->create(vector, size_vector, "hma::vector");
		extlist = new int[size_vector];
		for (int i=0; i<size_vector; i++) {
		extlist[i] = extvec[i];
		if (size_vector<3) {
		memory->grow(extlist, size_vector, "hma:extlist");
		}
		memory->create(vector, size_vector, "hma:vector");

		if (computeU>-1 \|\| computeCv>-1) {
		peflag = 1;
		@@ -156,7 +158,7 @@ ComputeHMA::~ComputeHMA()

		delete [] id_fix;
		delete [] id_temp;
		delete [] extlist;
		memory->destroy(extlist);
		memory->destroy(vector);
		memory->destroy(deltaR);
		}
		@@ -184,11 +186,10 @@ void ComputeHMA::setup()
		if (temperat==NULL) error->all(FLERR,"Could not find compute hma temperature ID");
		finaltemp = * temperat;


		// set fix which stores original atom coords

		int ifix2 = modify->find_fix(id_fix);
		if (ifix2 < 0) error->all(FLERR,"Could not find compute hma ID");
		if (ifix2 < 0) error->all(FLERR,"Could not find hma store fix ID");
		fix = (FixStore *) modify->fix[ifix2];
		}

src/pair.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -307,7 +307,7 @@ void Pair::init_style()
		specific pair style can override this function
		------------------------------------------------------------------------- */

		void Pair::init_list(int which, NeighList *ptr)
		void Pair::init_list(int /which/, NeighList *ptr)
		{
		list = ptr;
		}

src/pair_lj_smooth_linear.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -325,7 +325,7 @@ void PairLJSmoothLinear::read_restart_settings(FILE *fp)

		/* ---------------------------------------------------------------------- */

		double PairLJSmoothLinear::single(int i, int j, int itype, int jtype,
		double PairLJSmoothLinear::single(int /i/, int /j/, int itype, int jtype,
		double rsq,
		double factor_coul, double factor_lj,
		double &fforce)
		@@ -347,7 +347,7 @@ double PairLJSmoothLinear::single(int i, int j, int itype, int jtype,
		return factor_lj*philj;
		}

		double PairLJSmoothLinear::single2(int i, int j, int itype, int jtype, double rsq,
		double PairLJSmoothLinear::single2(int /i/, int /j/, int itype, int jtype, double rsq,
		double delr[3], double factor_coul, double factor_lj,
		double &fforce, double d2u[6])
		{

Admin message