Added compute_rdf.cpp (3a735d15) · Commits · 郑智淋 / lammps

src/compute_rdf.cpp

+22 −18

Original line number	Diff line number	Diff line
		@@ -45,7 +45,7 @@ ComputeRDF::ComputeRDF(LAMMPS lmp, int narg, char *arg) :
		hist(NULL), histall(NULL), typecount(NULL), icount(NULL), jcount(NULL),
		duplicates(NULL)
		{
		if (narg < 4 \|\| (narg-4) % 2) error->all(FLERR,"Illegal compute rdf command");
		if (narg < 4) error->all(FLERR,"Illegal compute rdf command");

		array_flag = 1;
		extarray = 0;
		@@ -77,7 +77,10 @@ ComputeRDF::ComputeRDF(LAMMPS lmp, int narg, char *arg) :
		// pairwise args

		if (nargpair == 0) npairs = 1;
		else npairs = nargpair/2;
		else {
		if (nargpair % 2) error->all(FLERR,"Illegal compute rdf command");
		npairs = nargpair/2;
		}

		size_array_rows = nbin;
		size_array_cols = 1 + 2*npairs;
		@@ -93,17 +96,13 @@ ComputeRDF::ComputeRDF(LAMMPS lmp, int narg, char *arg) :
		if (nargpair == 0) {
		ilo[0] = 1; ihi[0] = ntypes;
		jlo[0] = 1; jhi[0] = ntypes;
		npairs = 1;

		} else {
		npairs = 0;
		iarg = 4;
		while (iarg < 4+nargpair) {
		force->bounds(FLERR,arg[iarg],atom->ntypes,ilo[npairs],ihi[npairs]);
		force->bounds(FLERR,arg[iarg+1],atom->ntypes,jlo[npairs],jhi[npairs]);
		if (ilo[npairs] > ihi[npairs] \|\| jlo[npairs] > jhi[npairs])
		for (int ipair = 0; ipair < npairs; ipair++) {
		force->bounds(FLERR,arg[iarg],atom->ntypes,ilo[ipair],ihi[ipair]);
		force->bounds(FLERR,arg[iarg+1],atom->ntypes,jlo[ipair],jhi[ipair]);
		if (ilo[ipair] > ihi[ipair] \|\| jlo[ipair] > jhi[ipair])
		error->all(FLERR,"Illegal compute rdf command");
		npairs++;
		iarg += 2;
		}
		}
		@@ -113,10 +112,13 @@ ComputeRDF::ComputeRDF(LAMMPS lmp, int narg, char *arg) :
		for (j = 1; j <= ntypes; j++)
		nrdfpair[i][j] = 0;

		int ihisto;
		for (int m = 0; m < npairs; m++)
		for (i = ilo[m]; i <= ihi[m]; i++)
		for (j = jlo[m]; j <= jhi[m]; j++)
		rdfpair[nrdfpair[i][j]++][i][j] = m;
		for (j = jlo[m]; j <= jhi[m]; j++) {
		ihisto = nrdfpair[i][j]++;
		rdfpair[ihisto][i][j] = m;
		}

		memory->create(hist,npairs,nbin,"rdf:hist");
		memory->create(histall,npairs,nbin,"rdf:histall");
		@@ -347,13 +349,15 @@ void ComputeRDF::compute_array()
		ibin = static_cast<int> (r*delrinv);
		if (ibin >= nbin) continue;

		if (ipair)
		for (ihisto = 0; ihisto < ipair; ihisto++)
		hist[rdfpair[ihisto][itype][jtype]][ibin] += 1.0;
		for (ihisto = 0; ihisto < ipair; ihisto++) {
		m = rdfpair[ihisto][itype][jtype];
		hist[m][ibin] += 1.0;
		}
		if (newton_pair \|\| j < nlocal) {
		if (jpair)
		for (ihisto = 0; ihisto < jpair; ihisto++)
		hist[rdfpair[ihisto][jtype][itype]][ibin] += 1.0;
		for (ihisto = 0; ihisto < jpair; ihisto++) {
		m = rdfpair[ihisto][jtype][itype];
		hist[m][ibin] += 1.0;
		}
		}
		}
		}

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