more use of fmtlib and std::string (e4a3a518) · Commits · 郑智淋 / lammps

src/info.cpp

+4 −8

Original line number	Diff line number	Diff line
		@@ -848,16 +848,12 @@ bool Info::is_active(const char category, const char name)

		if (!match && lmp->suffix_enable) {
		if (lmp->suffix) {
		char *name_w_suffix = new char [len + 2 + strlen(lmp->suffix)];
		sprintf(name_w_suffix,"%s/%s",name,lmp->suffix);
		if (strcmp(style,name_w_suffix) == 0) match = 1;
		delete[] name_w_suffix;
		std::string name_w_suffix = name + std::string("/") + lmp->suffix;
		if (name_w_suffix == style) match = 1;
		}
		if (!match && lmp->suffix2) {
		char *name_w_suffix = new char [len + 2 + strlen(lmp->suffix2)];
		sprintf(name_w_suffix,"%s/%s",name,lmp->suffix2);
		if (strcmp(style,name_w_suffix) == 0) match = 1;
		delete[] name_w_suffix;
		std::string name_w_suffix = name + std::string("/") + lmp->suffix2;
		if (name_w_suffix == style) match = 1;
		}
		}
		return match ? true : false;

src/input.cpp

+3 −6

Original line number	Diff line number	Diff line
		@@ -227,11 +227,8 @@ void Input::file()

		// execute the command

		if (execute_command()) {
		char *str = new char[maxline+32];
		sprintf(str,"Unknown command: %s",line);
		error->all(FLERR,str);
		}
		if (execute_command())
		error->all(FLERR,fmt::format("Unknown command: {}",line));
		}
		}

		@@ -1249,7 +1246,7 @@ char shell_failed_message(const char cmd, int errnum)
		const char *errmsg = strerror(errnum);
		int len = strlen(cmd)+strlen(errmsg)+64;
		char *msg = new char[len];
		sprintf(msg,"Shell command '%s' failed with error '%s'", cmd, errmsg);
		snprintf(msg, len, "Shell command '%s' failed with error '%s'", cmd, errmsg);
		return msg;
		}

src/kspace.cpp

+8 −8

Original line number	Diff line number	Diff line
		@@ -16,6 +16,7 @@
		#include <cmath>
		#include <cstdlib>
		#include <cstring>
		#include <string>
		#include "atom.h"
		#include "comm.h"
		#include "force.h"
		@@ -25,6 +26,7 @@
		#include "error.h"
		#include "suffix.h"
		#include "domain.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;

		@@ -307,10 +309,10 @@ void KSpace::qsum_qsq(int warning_flag)
		// so issue warning or error

		if (fabs(qsum) > SMALL) {
		char str[128];
		sprintf(str,"System is not charge neutral, net charge = %g",qsum);
		if (!warn_nonneutral) error->all(FLERR,str);
		if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,str);
		std::string message = fmt::format("System is not charge neutral, net "
		"charge = {}",qsum);
		if (!warn_nonneutral) error->all(FLERR,message);
		if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,message);
		warn_nonneutral = 2;
		}
		}
		@@ -324,12 +326,10 @@ double KSpace::estimate_table_accuracy(double q2_over_sqrt, double spr)
		double table_accuracy = 0.0;
		int nctb = force->pair->ncoultablebits;
		if (comm->me == 0) {
		char str[128];
		if (nctb)
		sprintf(str," using %d-bit tables for long-range coulomb",nctb);
		error->message(FLERR,fmt::format(" using {}-bit tables for long-range coulomb",nctb));
		else
		sprintf(str," using polynomial approximation for long-range coulomb");
		error->message(FLERR,str);
		error->message(FLERR," using polynomial approximation for long-range coulomb");
		}

		if (nctb) {

src/lammps.cpp

+2 −5

Original line number	Diff line number	Diff line
		@@ -667,15 +667,12 @@ LAMMPS::~LAMMPS()

		double totalclock = MPI_Wtime() - initclock;
		if ((me == 0) && (screen \|\| logfile)) {
		char outtime[128];
		int seconds = fmod(totalclock,60.0);
		totalclock = (totalclock - seconds) / 60.0;
		int minutes = fmod(totalclock,60.0);
		int hours = (totalclock - minutes) / 60.0;
		sprintf(outtime,"Total wall time: "
		"%d:%02d:%02d\n", hours, minutes, seconds);
		if (screen) fputs(outtime,screen);
		if (logfile) fputs(outtime,logfile);
		utils::logmesg(this,fmt::format("Total wall time: {}:{:02d}:{:02d}\n",
		hours, minutes, seconds));
		}

		if (universe->nworlds == 1) {

src/modify.cpp

+24 −28

Original line number	Diff line number	Diff line
		@@ -13,6 +13,7 @@

		#include "modify.h"
		#include <cstring>
		#include <string>
		#include "style_compute.h"
		#include "style_fix.h"
		#include "atom.h"
		@@ -836,18 +837,17 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
		int match = 0;
		if (strcmp(arg[2],fix[ifix]->style) == 0) match = 1;
		if (!match && trysuffix && lmp->suffix_enable) {
		char estyle[256];
		if (lmp->suffix) {
		sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
		if (strcmp(estyle,fix[ifix]->style) == 0) match = 1;
		std::string estyle = arg[2] + std::string("/") + lmp->suffix;
		if (estyle == fix[ifix]->style) match = 1;
		}
		if (lmp->suffix2) {
		sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
		if (strcmp(estyle,fix[ifix]->style) == 0) match = 1;
		std::string estyle = arg[2] + std::string("/") + lmp->suffix2;
		if (estyle == fix[ifix]->style) match = 1;
		}
		}
		if (!match) error->all(FLERR,
		"Replacing a fix, but new style != old style");
		if (!match)
		error->all(FLERR,"Replacing a fix, but new style != old style");

		if (fix[ifix]->igroup != igroup && comm->me == 0)
		error->warning(FLERR,"Replacing a fix, but new group != old group");
		@@ -870,26 +870,24 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)

		if (trysuffix && lmp->suffix_enable) {
		if (lmp->suffix) {
		int n = strlen(arg[2])+strlen(lmp->suffix)+2;
		char *estyle = new char[n];
		sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
		std::string estyle = arg[2] + std::string("/") + lmp->suffix;
		if (fix_map->find(estyle) != fix_map->end()) {
		FixCreator fix_creator = (*fix_map)[estyle];
		fix[ifix] = fix_creator(lmp,narg,arg);
		delete[] fix[ifix]->style;
		fix[ifix]->style = estyle;
		} else delete[] estyle;
		fix[ifix]->style = new char[estyle.size()+1];
		strcpy(fix[ifix]->style,estyle.c_str());
		}
		}
		if (fix[ifix] == NULL && lmp->suffix2) {
		int n = strlen(arg[2])+strlen(lmp->suffix2)+2;
		char *estyle = new char[n];
		sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
		std::string estyle = arg[2] + std::string("/") + lmp->suffix2;
		if (fix_map->find(estyle) != fix_map->end()) {
		FixCreator fix_creator = (*fix_map)[estyle];
		fix[ifix] = fix_creator(lmp,narg,arg);
		delete[] fix[ifix]->style;
		fix[ifix]->style = estyle;
		} else delete[] estyle;
		fix[ifix]->style = new char[estyle.size()+1];
		strcpy(fix[ifix]->style,estyle.c_str());
		}
		}
		}

		@@ -1164,7 +1162,7 @@ int Modify::check_rigid_list_overlap(int *select)

		int n = 0;
		for (int ifix = 0; ifix < nfix; ifix++) {
		if (strncmp("rigid",fix[ifix]->style,5) == 0) {
		if (utils::strmatch(fix[ifix]->style,"^rigid")) {
		const int * const body = (const int *)fix[ifix]->extract("body",dim);
		if ((body == NULL) \|\| (dim != 1)) break;

		@@ -1209,26 +1207,24 @@ void Modify::add_compute(int narg, char **arg, int trysuffix)

		if (trysuffix && lmp->suffix_enable) {
		if (lmp->suffix) {
		int n = strlen(arg[2])+strlen(lmp->suffix)+2;
		char *estyle = new char[n];
		sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
		std::string estyle = arg[2] + std::string("/") + lmp->suffix;
		if (compute_map->find(estyle) != compute_map->end()) {
		ComputeCreator compute_creator = (*compute_map)[estyle];
		compute[ncompute] = compute_creator(lmp,narg,arg);
		delete[] compute[ncompute]->style;
		compute[ncompute]->style = estyle;
		} else delete[] estyle;
		compute[ncompute]->style = new char[estyle.size()+1];
		strcpy(compute[ncompute]->style,estyle.c_str());
		}
		}
		if (compute[ncompute] == NULL && lmp->suffix2) {
		int n = strlen(arg[2])+strlen(lmp->suffix2)+2;
		char *estyle = new char[n];
		sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
		std::string estyle = arg[2] + std::string("/") + lmp->suffix2;
		if (compute_map->find(estyle) != compute_map->end()) {
		ComputeCreator compute_creator = (*compute_map)[estyle];
		compute[ncompute] = compute_creator(lmp,narg,arg);
		delete[] compute[ncompute]->style;
		compute[ncompute]->style = estyle;
		} else delete[] estyle;
		compute[ncompute]->style = new char[estyle.size()+1];
		strcpy(compute[ncompute]->style,estyle.c_str());
		}
		}
		}

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