Update pair coul streitz (944ac44b) · Commits · 郑智淋 / lammps

src/pair_coul_streitz.cpp

+44 −81

Original line number	Diff line number	Diff line
		@@ -32,6 +32,7 @@
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"
		#include "potential_file_reader.h"

		using namespace LAMMPS_NS;
		using namespace MathConst;
		@@ -237,83 +238,27 @@ double PairCoulStreitz::init_one(int i, int j)

		void PairCoulStreitz::read_file(char *file)
		{
		int params_per_line = 6;
		char *words = new char[params_per_line+1];

		memory->sfree(params);
		params = NULL;
		params = nullptr;
		nparams = 0;
		maxparam = 0;

		// open file on proc 0

		FILE *fp;
		if (comm->me == 0) {
		fp = fopen(file,"r");
		if (fp == NULL)
		error->one(FLERR,fmt::format("Cannot open coul/streitz potential "
		"file {}",file));
		}

		// read each line out of file, skipping blank lines or leading '#'
		// store line of params if all 3 element tags are in element list

		int n,nwords,ielement;
		char line[MAXLINE],*ptr;
		int eof = 0;

		while (1) {
		if (comm->me == 0) {
		ptr = fgets(line,MAXLINE,fp);
		if (ptr == NULL) {
		eof = 1;
		fclose(fp);
		} else n = strlen(line) + 1;
		}
		MPI_Bcast(&eof,1,MPI_INT,0,world);
		if (eof) break;
		MPI_Bcast(&n,1,MPI_INT,0,world);
		MPI_Bcast(line,n,MPI_CHAR,0,world);

		// strip comment, skip line if blank

		if ((ptr = strchr(line,'#'))) *ptr = '\0';
		nwords = utils::count_words(line);
		if (nwords == 0) continue;

		// concatenate additional lines until have params_per_line words

		while (nwords < params_per_line) {
		n = strlen(line);
		if (comm->me == 0) {
		ptr = fgets(&line[n],MAXLINE-n,fp);
		if (ptr == NULL) {
		eof = 1;
		fclose(fp);
		} else n = strlen(line) + 1;
		}
		MPI_Bcast(&eof,1,MPI_INT,0,world);
		if (eof) break;
		MPI_Bcast(&n,1,MPI_INT,0,world);
		MPI_Bcast(line,n,MPI_CHAR,0,world);
		if ((ptr = strchr(line,'#'))) *ptr = '\0';
		nwords = utils::count_words(line);
		}

		if (nwords != params_per_line)
		error->all(FLERR,"Incorrect format in coul/streitz potential file");
		PotentialFileReader reader(lmp, file, "coul/streitz");
		char * line;

		// words = ptrs to all words in line
		while((line = reader.next_line(NPARAMS_PER_LINE))) {
		try {
		ValueTokenizer values(line);

		nwords = 0;
		words[nwords++] = strtok(line," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
		std::string iname = values.next_string();

		// ielement = 1st args
		int ielement;

		for (ielement = 0; ielement < nelements; ielement++)
		if (strcmp(words[0],elements[ielement]) == 0) break;
		if (ielement == nelements) continue;
		if (iname == elements[ielement]) break;

		// load up parameter settings and error check their values

		@@ -321,25 +266,43 @@ void PairCoulStreitz::read_file(char *file)
		maxparam += DELTA;
		params = (Param ) memory->srealloc(params,maxparamsizeof(Param),
		"pair:params");

		// make certain all addional allocated storage is initialized
		// to avoid false positives when checking with valgrind

		memset(params + nparams, 0, DELTA*sizeof(Param));
		}


		params[nparams].ielement = ielement;
		params[nparams].chi = atof(words[1]);
		params[nparams].eta = atof(words[2]);
		params[nparams].gamma = atof(words[3]);
		params[nparams].zeta = atof(words[4]);
		params[nparams].zcore = atof(words[5]);
		params[nparams].chi = values.next_double();
		params[nparams].eta = values.next_double();
		params[nparams].gamma = values.next_double();
		params[nparams].zeta = values.next_double();
		params[nparams].zcore = values.next_double();

		} catch (TokenizerException & e) {
		error->one(FLERR, e.what());
		}

		// parameter sanity check

		if (params[nparams].eta < 0.0 \|\| params[nparams].zeta < 0.0 \|\|
		params[nparams].zcore < 0.0 \|\| params[nparams].gamma != 0.0 )
		error->all(FLERR,"Illegal coul/streitz parameter");
		error->one(FLERR,"Illegal coul/streitz parameter");

		nparams++;
		}
		}

		MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
		MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);

		if(comm->me != 0) {
		params = (Param ) memory->srealloc(params,maxparamsizeof(Param), "pair:params");
		}

		delete [] words;
		MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
		}

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

src/pair_coul_streitz.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -36,6 +36,8 @@ class PairCoulStreitz : public Pair {
		double memory_usage();
		virtual void extract(const char , int &);

		static const int NPARAMS_PER_LINE = 6;

		protected:
		struct Param {
		double chi, eta, gamma, zeta, zcore;

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