Add unit style consistency check to pair_write and bond_write commands. (c1d61edb) · Commits · 郑智淋 / lammps

src/bond.cpp

+36 −7

Original line number	Diff line number	Diff line
		@@ -13,6 +13,8 @@

		#include "bond.h"
		#include <mpi.h>
		#include <ctime>
		#include <string>
		#include "atom.h"
		#include "comm.h"
		#include "force.h"
		@@ -21,6 +23,7 @@
		#include "atom_masks.h"
		#include "memory.h"
		#include "error.h"
		#include "update.h"
		#include "utils.h"
		#include "fmt/format.h"

		@@ -248,14 +251,40 @@ void Bond::write_file(int narg, char **arg)

		double r0 = equilibrium_distance(btype);

		// open file in append mode
		// open file in append mode if exists
		// add line with DATE: and UNITS: tag when creating new file
		// print header in format used by bond_style table

		int me;
		MPI_Comm_rank(world,&me);
		FILE *fp;
		if (me == 0) {
		fp = fopen(arg[4],"a");
		FILE *fp = nullptr;
		if (comm->me == 0) {
		std::string table_file = arg[4];

		// units sanity check:
		// - if this is the first time we write to this potential file,
		// write out a line with "DATE:" and "UNITS:" tags
		// - if the file already exists, print a message about appending
		// while printing the date and check that units are consistent.
		if (utils::file_is_readable(table_file)) {
		std::string units = utils::get_potential_units(table_file,"table");
		if (!units.empty() && (units != update->unit_style)) {
		error->one(FLERR,fmt::format("Trying to append to a table file "
		"with UNITS: {} while units are {}",
		units, update->unit_style));
		}
		std::string date = utils::get_potential_date(table_file,"table");
		utils::logmesg(lmp,fmt::format("Appending to table file {} with "
		"DATE: {}\n", table_file, date));
		fp = fopen(table_file.c_str(),"a");
		} else {
		char datebuf[16];
		time_t tv = time(NULL);
		strftime(datebuf,15,"%Y-%m-%d",localtime(&tv));
		utils::logmesg(lmp,fmt::format("Creating table file {} with "
		"DATE: {}\n", table_file, datebuf));
		fp = fopen(table_file.c_str(),"w");
		if (fp) fmt::print(fp,"# DATE: {} UNITS: {} Created by bond_write\n",
		datebuf, update->unit_style);
		}
		if (fp == NULL)
		error->one(FLERR,fmt::format("Cannot open bond_write file {}: {}",
		arg[4], utils::getsyserror()));
		@@ -269,7 +298,7 @@ void Bond::write_file(int narg, char **arg)
		force->init();
		neighbor->init();

		if (me == 0) {
		if (comm->me == 0) {
		double r,e,f;

		// evaluate energy and force at each of N distances

src/pair.cpp

+39 −10

Original line number	Diff line number	Diff line
		@@ -21,6 +21,8 @@
		#include <climits> // IWYU pragma: keep
		#include <cmath>
		#include <cstring>
		#include <ctime>
		#include <string>
		#include "atom.h"
		#include "neighbor.h"
		#include "domain.h"
		@@ -33,6 +35,7 @@
		#include "memory.h"
		#include "math_const.h"
		#include "error.h"
		#include "update.h"
		#include "utils.h"
		#include "fmt/format.h"

		@@ -1633,17 +1636,43 @@ void Pair::write_file(int narg, char **arg)
		if (inner <= 0.0 \|\| inner >= outer)
		error->all(FLERR,"Invalid cutoffs in pair_write command");

		// open file in append mode
		// open file in append mode if exists
		// add line with DATE: and UNITS: tag when creating new file
		// print header in format used by pair_style table

		int me;
		MPI_Comm_rank(world,&me);
		FILE *fp;
		if (me == 0) {
		fp = fopen(arg[6],"a");
		FILE *fp = nullptr;
		if (comm->me == 0) {
		std::string table_file = arg[6];

		// units sanity check:
		// - if this is the first time we write to this potential file,
		// write out a line with "DATE:" and "UNITS:" tags
		// - if the file already exists, print a message about appending
		// while printing the date and check that units are consistent.
		if (utils::file_is_readable(table_file)) {
		std::string units = utils::get_potential_units(table_file,"table");
		if (!units.empty() && (units != update->unit_style)) {
		error->one(FLERR,fmt::format("Trying to append to a table file "
		"with UNITS: {} while units are {}",
		units, update->unit_style));
		}
		std::string date = utils::get_potential_date(table_file,"table");
		utils::logmesg(lmp,fmt::format("Appending to table file {} with "
		"DATE: {}\n", table_file, date));
		fp = fopen(table_file.c_str(),"a");
		} else {
		char datebuf[16];
		time_t tv = time(NULL);
		strftime(datebuf,15,"%Y-%m-%d",localtime(&tv));
		utils::logmesg(lmp,fmt::format("Creating table file {} with "
		"DATE: {}\n", table_file, datebuf));
		fp = fopen(table_file.c_str(),"w");
		if (fp) fmt::print(fp,"# DATE: {} UNITS: {} Created by pair_write\n",
		datebuf, update->unit_style);
		}
		if (fp == NULL)
		error->one(FLERR,fmt::format("Cannot open pair_write file {}: {}",
		arg[6], utils::getsyserror()));
		table_file, utils::getsyserror()));
		fprintf(fp,"# Pair potential %s for atom types %d %d: i,r,energy,force\n",
		force->pair_style,itype,jtype);
		if (style == RLINEAR)
		@@ -1692,7 +1721,7 @@ void Pair::write_file(int narg, char **arg)
		if (style == BMP) {
		init_bitmap(inner,outer,n,masklo,maskhi,nmask,nshiftbits);
		int ntable = 1 << n;
		if (me == 0)
		if (comm->me == 0)
		fprintf(fp,"\n%s\nN %d BITMAP %.15g %.15g\n\n",arg[7],ntable,inner,outer);
		n = ntable;
		}
		@@ -1722,7 +1751,7 @@ void Pair::write_file(int narg, char **arg)
		e = single(0,1,itype,jtype,rsq,1.0,1.0,f);
		f *= r;
		} else e = f = 0.0;
		if (me == 0) fprintf(fp,"%d %.15g %.15g %.15g\n",i+1,r,e,f);
		if (comm->me == 0) fprintf(fp,"%d %.15g %.15g %.15g\n",i+1,r,e,f);
		}

		// restore original vecs that were swapped in for
		@@ -1731,7 +1760,7 @@ void Pair::write_file(int narg, char **arg)
		if (epair) epair->swap_eam(eamfp_hold,&tmp);
		if (atom->q) atom->q = q_hold;

		if (me == 0) fclose(fp);
		if (comm->me == 0) fclose(fp);
		}

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

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