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make more use of std::string and fmtlib where beneficial

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This commit is contained in:
Axel Kohlmeyer
2020-06-25 21:13:14 -04:00
parent 8caa3e188c
commit 3c78ad0a70
7 changed files with 46 additions and 68 deletions
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10
src/atom_vec_hybrid.cpp
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@ -18,6 +18,7 @@
#include "memory.h"
#include "error.h"
#include "tokenizer.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -215,12 +216,9 @@ void AtomVecHybrid::process_args(int narg, char **arg)
for (int idup = 0; idup < ndupfield; idup++) {
char *dup = (char *) dupfield[idup];
ptr = strstr(concat_grow,dup);
if (ptr && strstr(ptr+1,dup)) {
char str[128];
sprintf(str,"Peratom %s is in multiple sub-styles - "
"must be used consistently",dup);
if (comm->me == 0) error->warning(FLERR,str);
}
if ((ptr && strstr(ptr+1,dup)) && (comm->me == 0))
error->warning(FLERR,fmt::format("Peratom {} is in multiple sub-styles "
"- must be used consistently",dup));
}
delete [] concat_grow;

17
src/compute_cna_atom.cpp
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@ -30,6 +30,7 @@
#include "comm.h"
#include "memory.h"
#include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -184,11 +185,9 @@ void ComputeCNAAtom::compute_peratom()
int nerrorall;
MPI_Allreduce(&nerror,&nerrorall,1,MPI_INT,MPI_SUM,world);
if (nerrorall && comm->me == 0) {
char str[128];
sprintf(str,"Too many neighbors in CNA for %d atoms",nerrorall);
error->warning(FLERR,str,0);
}
if (nerrorall && comm->me == 0)
error->warning(FLERR,fmt::format("Too many neighbors in CNA for {} "
"atoms",nerrorall),0);
// compute CNA for each atom in group
// only performed if # of nearest neighbors = 12 or 14 (fcc,hcp)
@ -345,11 +344,9 @@ void ComputeCNAAtom::compute_peratom()
// warning message
MPI_Allreduce(&nerror,&nerrorall,1,MPI_INT,MPI_SUM,world);
if (nerrorall && comm->me == 0) {
char str[128];
sprintf(str,"Too many common neighbors in CNA %d times",nerrorall);
error->warning(FLERR,str);
}
if (nerrorall && comm->me == 0)
error->warning(FLERR,fmt::format("Too many common neighbors in CNA {} "
"times", nerrorall));
}
/* ----------------------------------------------------------------------

9
src/compute_group_group.cpp
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@ -147,12 +147,9 @@ void ComputeGroupGroup::init()
if (kspaceflag) {
kspace_correction();
if (fabs(e_correction) > SMALL && comm->me == 0) {
char str[128];
sprintf(str,"Both groups in compute group/group have a net charge; "
"the Kspace boundary correction to energy will be non-zero");
error->warning(FLERR,str);
}
if ((fabs(e_correction) > SMALL) && (comm->me == 0))
error->warning(FLERR,"Both groups in compute group/group have a net charge; "
"the Kspace boundary correction to energy will be non-zero");
}
// recheck that group 2 has not been deleted

8
src/compute_orientorder_atom.cpp
View File

@ -32,6 +32,7 @@
#include "memory.h"
#include "error.h"
#include "math_const.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace MathConst;
@ -715,11 +716,8 @@ void ComputeOrientOrderAtom::init_clebsch_gordan()
double ComputeOrientOrderAtom::factorial(int n)
{
if (n < 0 || n > nmaxfactorial) {
char str[128];
sprintf(str, "Invalid argument to factorial %d", n);
error->all(FLERR, str);
}
if (n < 0 || n > nmaxfactorial)
error->all(FLERR,fmt::format("Invalid argument to factorial {}", n));
return nfac_table[n];
}

9
src/dump_movie.cpp
View File

@ -20,6 +20,7 @@
#include "comm.h"
#include "force.h"
#include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -58,11 +59,9 @@ void DumpMovie::openfile()
fp = popen(moviecmd,"w");
#endif
if (fp == NULL) {
char str[128];
sprintf(str,"Failed to open FFmpeg pipeline to file %s",filename);
error->one(FLERR,str);
}
if (fp == NULL)
error->one(FLERR,fmt::format("Failed to open FFmpeg pipeline to "
"file {}",filename));
}
}
/* ---------------------------------------------------------------------- */

14
src/fix_halt.cpp
View File

@ -15,6 +15,7 @@
#include <mpi.h>
#include <cmath>
#include <cstring>
#include <string>
#include "update.h"
#include "force.h"
#include "input.h"
@ -25,6 +26,7 @@
#include "comm.h"
#include "timer.h"
#include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -224,15 +226,13 @@ void FixHalt::end_of_step()
// soft/continue halt -> trigger timer to break from run loop
// print message with ID of fix halt in case multiple instances
char str[128];
sprintf(str,"Fix halt condition for fix-id %s met on step "
BIGINT_FORMAT " with value %g",
id, update->ntimestep, attvalue);
std::string message = fmt::format("Fix halt condition for fix-id {} met on "
"step {} with value {}",
id, update->ntimestep, attvalue);
if (eflag == HARD) {
error->all(FLERR,str);
error->all(FLERR,message);
} else if (eflag == SOFT || eflag == CONTINUE) {
if (comm->me == 0 && msgflag == YESMSG) error->message(FLERR,str);
if (comm->me == 0 && msgflag == YESMSG) error->message(FLERR,message);
timer->force_timeout();
}
}

47
src/group.cpp
View File

@ -15,6 +15,7 @@
#include <mpi.h>
#include <cmath>
#include <cstring>
#include <string>
#include <utility>
#include "domain.h"
#include "atom.h"
@ -32,6 +33,7 @@
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
#include <map>
@ -123,11 +125,9 @@ void Group::assign(int narg, char **arg)
for (i = 0; i < nlocal; i++) mask[i] &= bits;
if (dynamic[igroup]) {
int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
char *fixID = new char[n];
sprintf(fixID,"GROUP_%s",names[igroup]);
modify->delete_fix(fixID);
delete [] fixID;
std::string fixID = "GROUP_";
fixID += names[igroup];
modify->delete_fix(fixID.c_str());
}
delete [] names[igroup];
@ -492,27 +492,23 @@ void Group::assign(int narg, char **arg)
// if group is already dynamic, delete existing FixGroup
if (dynamic[igroup]) {
int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
char *fixID = new char[n];
sprintf(fixID,"GROUP_%s",names[igroup]);
modify->delete_fix(fixID);
delete [] fixID;
std::string fixID = "GROUP_";
fixID += names[igroup];
modify->delete_fix(fixID.c_str());
}
dynamic[igroup] = 1;
int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
char *fixID = new char[n];
sprintf(fixID,"GROUP_%s",names[igroup]);
std::string fixID = "GROUP_";
fixID += names[igroup];
char **newarg = new char*[narg];
newarg[0] = fixID;
newarg[0] = (char *)fixID.c_str();
newarg[1] = arg[2];
newarg[2] = (char *) "GROUP";
for (int i = 3; i < narg; i++) newarg[i] = arg[i];
modify->add_fix(narg,newarg);
delete [] newarg;
delete [] fixID;
// style = static
// remove dynamic FixGroup if necessary
@ -522,11 +518,9 @@ void Group::assign(int narg, char **arg)
if (narg != 2) error->all(FLERR,"Illegal group command");
if (dynamic[igroup]) {
int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
char *fixID = new char[n];
sprintf(fixID,"GROUP_%s",names[igroup]);
modify->delete_fix(fixID);
delete [] fixID;
std::string fixID = "GROUP_";
fixID += names[igroup];
modify->delete_fix(fixID.c_str());
}
dynamic[igroup] = 0;
@ -546,15 +540,10 @@ void Group::assign(int narg, char **arg)
MPI_Allreduce(&rlocal,&all,1,MPI_DOUBLE,MPI_SUM,world);
if (me == 0) {
if (dynamic[igroup]) {
if (screen) fprintf(screen,"dynamic group %s defined\n",names[igroup]);
if (logfile) fprintf(logfile,"dynamic group %s defined\n",names[igroup]);
} else {
if (screen)
fprintf(screen,"%.15g atoms in group %s\n",all,names[igroup]);
if (logfile)
fprintf(logfile,"%.15g atoms in group %s\n",all,names[igroup]);
}
if (dynamic[igroup])
utils::logmesg(lmp,fmt::format("dynamic group {} defined\n",names[igroup]));
else
utils::logmesg(lmp,fmt::format("{:.15g} atoms in group {}\n",all,names[igroup]));
}
}