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Merge pull request #2128 from akohlmey/more-fmtlib-and-string 

Use {fmt}, std::string and utils::logmesg() in more places
This commit is contained in:
Axel Kohlmeyer 2020-06-05 16:37:38 -04:00 committed by GitHub
parent 863828540a f547d66104
commit 12386945d5
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
55 changed files with 587 additions and 867 deletions
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3
src/KOKKOS/atom_kokkos.cpp
View File

@ -340,7 +340,8 @@ void AtomKokkos::sync_modify(ExecutionSpace execution_space,
modified(execution_space,datamask_modify);
}
AtomVec *AtomKokkos::new_avec(const char *style, int trysuffix, int &sflag)
AtomVec *AtomKokkos::new_avec(const std::string &style,
int trysuffix, int &sflag)
{
AtomVec* avec = Atom::new_avec(style,trysuffix,sflag);
if (!avec->kokkosable)

2
src/KOKKOS/atom_kokkos.h
View File

@ -74,7 +74,7 @@ class AtomKokkos : public Atom {
virtual void deallocate_topology();
void sync_modify(ExecutionSpace, unsigned int, unsigned int);
private:
class AtomVec *new_avec(const char *, int, int &);
class AtomVec *new_avec(const std::string &, int, int &);
};
template<class ViewType, class IndexView>

16
src/MPIIO/restart_mpiio.cpp
View File

@ -22,6 +22,14 @@
using namespace LAMMPS_NS;
// the (rather old) version of ROMIO in MPICH for Windows
// uses "char *" instead of "const char *". This works around it.
#if defined(_WIN32)
#define ROMIO_COMPAT_CAST (char *)
#else
#define ROMIO_COMPAT_CAST
#endif
/* ---------------------------------------------------------------------- */
RestartMPIIO::RestartMPIIO(LAMMPS *lmp) : Pointers(lmp)
@ -36,9 +44,9 @@ RestartMPIIO::RestartMPIIO(LAMMPS *lmp) : Pointers(lmp)
for some file servers it is most efficient to only read or only write
------------------------------------------------------------------------- */
void RestartMPIIO::openForRead(char *filename)
void RestartMPIIO::openForRead(const char *filename)
{
int err = MPI_File_open(world, filename, MPI_MODE_RDONLY ,
int err = MPI_File_open(world, ROMIO_COMPAT_CAST filename, MPI_MODE_RDONLY,
MPI_INFO_NULL, &mpifh);
if (err != MPI_SUCCESS) {
char str[MPI_MAX_ERROR_STRING+128];
@ -56,9 +64,9 @@ void RestartMPIIO::openForRead(char *filename)
for some file servers it is most efficient to only read or only write
------------------------------------------------------------------------- */
void RestartMPIIO::openForWrite(char *filename)
void RestartMPIIO::openForWrite(const char *filename)
{
int err = MPI_File_open(world, filename, MPI_MODE_WRONLY,
int err = MPI_File_open(world, ROMIO_COMPAT_CAST filename, MPI_MODE_WRONLY,
MPI_INFO_NULL, &mpifh);
if (err != MPI_SUCCESS) {
char str[MPI_MAX_ERROR_STRING+128];

4
src/MPIIO/restart_mpiio.h
View File

@ -28,8 +28,8 @@ class RestartMPIIO : protected Pointers {
RestartMPIIO(class LAMMPS *);
~RestartMPIIO() {}
void openForRead(char *);
void openForWrite(char *);
void openForRead(const char *);
void openForWrite(const char *);
void write(MPI_Offset, int, double *);
void read(MPI_Offset, bigint, double *);
void close();

2
src/RIGID/fix_rigid.cpp
View File

@ -2406,7 +2406,7 @@ void FixRigid::readfile(int which, double *vec,
only proc 0 writes list of global bodies to file
------------------------------------------------------------------------- */
void FixRigid::write_restart_file(char *file)
void FixRigid::write_restart_file(const char *file)
{
if (me) return;

2
src/RIGID/fix_rigid.h
View File

@ -36,7 +36,7 @@ class FixRigid : public Fix {
virtual void final_integrate();
void initial_integrate_respa(int, int, int);
void final_integrate_respa(int, int);
void write_restart_file(char *);
void write_restart_file(const char *);
virtual double compute_scalar();
double memory_usage();

2
src/RIGID/fix_rigid_small.cpp
View File

@ -2562,7 +2562,7 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody)
each proc contributes info for rigid bodies it owns
------------------------------------------------------------------------- */
void FixRigidSmall::write_restart_file(char *file)
void FixRigidSmall::write_restart_file(const char *file)
{
FILE *fp;

2
src/RIGID/fix_rigid_small.h
View File

@ -38,7 +38,7 @@ class FixRigidSmall : public Fix {
virtual void final_integrate();
void initial_integrate_respa(int, int, int);
void final_integrate_respa(int, int);
void write_restart_file(char *);
void write_restart_file(const char *);
void grow_arrays(int);
void copy_arrays(int, int, int);

23
src/angle_deprecated.cpp
View File

@ -16,7 +16,7 @@
------------------------------------------------------------------------- */
#include "angle_deprecated.h"
#include <cstring>
#include <string>
#include "angle_hybrid.h"
#include "comm.h"
#include "force.h"
@ -25,21 +25,11 @@
using namespace LAMMPS_NS;
static void writemsg(LAMMPS *lmp, const char *msg, int abend=1)
{
if (lmp->comm->me == 0) {
if (lmp->screen) fputs(msg,lmp->screen);
if (lmp->logfile) fputs(msg,lmp->logfile);
}
if (abend)
lmp->error->all(FLERR,"This angle style is no longer available");
}
/* ---------------------------------------------------------------------- */
void AngleDeprecated::settings(int, char **)
{
const char *my_style = force->angle_style;
std::string my_style = force->angle_style;
// hybrid substyles are created in AngleHybrid::settings(), so when this is
// called, our style was just added at the end of the list of substyles
@ -49,10 +39,13 @@ void AngleDeprecated::settings(int, char **)
my_style = hybrid->keywords[hybrid->nstyles];
}
if (strcmp(my_style,"DEPRECATED") == 0) {
writemsg(lmp,"\nAngle style 'DEPRECATED' is a dummy style\n\n",0);
if (my_style == "DEPRECATED") {
if (lmp->comm->me == 0)
utils::logmesg(lmp,"\nAngle style 'DEPRECATED' is a dummy style\n\n");
return;
}
lmp->error->all(FLERR,"This angle style is no longer available");
}

27
src/atom.cpp
View File

@ -16,6 +16,7 @@
#include <climits>
#include <cstdlib>
#include <cstring>
#include <string>
#include "style_atom.h"
#include "atom_vec.h"
#include "atom_vec_ellipsoid.h"
@ -681,7 +682,7 @@ void Atom::set_atomflag_defaults()
called from lammps.cpp, input script, restart file, replicate
------------------------------------------------------------------------- */
void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix)
void Atom::create_avec(const std::string &style, int narg, char **arg, int trysuffix)
{
delete [] atom_style;
if (avec) delete avec;
@ -704,16 +705,14 @@ void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix)
avec->grow(1);
if (sflag) {
char estyle[256];
if (sflag == 1) snprintf(estyle,256,"%s/%s",style,lmp->suffix);
else snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
int n = strlen(estyle) + 1;
atom_style = new char[n];
strcpy(atom_style,estyle);
std::string estyle = style + "/";
if (sflag == 1) estyle += lmp->suffix;
else estyle += lmp->suffix2;
atom_style = new char[estyle.size()+1];
strcpy(atom_style,estyle.c_str());
} else {
int n = strlen(style) + 1;
atom_style = new char[n];
strcpy(atom_style,style);
atom_style = new char[style.size()+1];
strcpy(atom_style,style.c_str());
}
// if molecular system:
@ -731,13 +730,12 @@ void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix)
generate an AtomVec class, first with suffix appended
------------------------------------------------------------------------- */
AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag)
AtomVec *Atom::new_avec(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
sflag = 1;
char estyle[256];
snprintf(estyle,256,"%s/%s",style,lmp->suffix);
std::string estyle = style + "/" + lmp->suffix;
if (avec_map->find(estyle) != avec_map->end()) {
AtomVecCreator avec_creator = (*avec_map)[estyle];
return avec_creator(lmp);
@ -746,8 +744,7 @@ AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag)
if (lmp->suffix2) {
sflag = 2;
char estyle[256];
snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
std::string estyle = style + "/" + lmp->suffix2;
if (avec_map->find(estyle) != avec_map->end()) {
AtomVecCreator avec_creator = (*avec_map)[estyle];
return avec_creator(lmp);

4
src/atom.h
View File

@ -262,8 +262,8 @@ class Atom : protected Pointers {
void add_peratom_change_columns(const char *, int);
void add_peratom_vary(const char *, void *, int, int *,
void *, int collength=0);
void create_avec(const char *, int, char **, int);
virtual class AtomVec *new_avec(const char *, int, int &);
void create_avec(const std::string &, int, char **, int);
virtual class AtomVec *new_avec(const std::string &, int, int &);
void init();
void setup();

13
src/atom_vec.cpp
View File

@ -25,6 +25,7 @@
#include "error.h"
#include "utils.h"
#include "tokenizer.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace MathConst;
@ -1837,7 +1838,7 @@ void AtomVec::write_data(FILE *fp, int n, double **buf)
int i,j,m,nn,datatype,cols;
for (i = 0; i < n; i++) {
fprintf(fp,TAGINT_FORMAT,(tagint) ubuf(buf[i][0]).i);
fmt::print(fp,"{}",(tagint) ubuf(buf[i][0]).i);
j = 1;
for (nn = 1; nn < ndata_atom; nn++) {
@ -1859,10 +1860,10 @@ void AtomVec::write_data(FILE *fp, int n, double **buf)
}
} else if (datatype == BIGINT) {
if (cols == 0) {
fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i);
fmt::print(fp," {}",(bigint) ubuf(buf[i][j++]).i);
} else {
for (m = 0; m < cols; m++)
fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i);
fmt::print(fp," {}",(bigint) ubuf(buf[i][j++]).i);
}
}
}
@ -1985,7 +1986,7 @@ void AtomVec::write_vel(FILE *fp, int n, double **buf)
int i,j,m,nn,datatype,cols;
for (i = 0; i < n; i++) {
fprintf(fp,TAGINT_FORMAT,(tagint) ubuf(buf[i][0]).i);
fmt::print(fp,"{}",(tagint) ubuf(buf[i][0]).i);
j = 1;
for (nn = 1; nn < ndata_vel; nn++) {
@ -2007,10 +2008,10 @@ void AtomVec::write_vel(FILE *fp, int n, double **buf)
}
} else if (datatype == BIGINT) {
if (cols == 0) {
fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i);
fmt::print(fp," {}",(bigint) ubuf(buf[i][j++]).i);
} else {
for (m = 0; m < cols; m++)
fprintf(fp," " BIGINT_FORMAT,(bigint) ubuf(buf[i][j++]).i);
fmt::print(fp," {}",(bigint) ubuf(buf[i][j++]).i);
}
}
}

104
src/balance.cpp
View File

@ -16,7 +16,7 @@
Axel Kohlmeyer (Temple U), Iain Bethune (EPCC)
------------------------------------------------------------------------- */
//#define BALANCE_DEBUG 1
// #define BALANCE_DEBUG 1
#include "balance.h"
#include <mpi.h>
@ -368,12 +368,10 @@ void Balance::command(int narg, char **arg)
bigint natoms;
bigint nblocal = atom->nlocal;
MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (natoms != atom->natoms) {
char str[128];
sprintf(str,"Lost atoms via balance: original " BIGINT_FORMAT
" current " BIGINT_FORMAT,atom->natoms,natoms);
error->all(FLERR,str);
}
if (natoms != atom->natoms)
error->all(FLERR,fmt::format("Lost atoms via balance: "
"original {} current {}",
atom->natoms,natoms).c_str());
// imbfinal = final imbalance
// set disable = 1, so weights no longer migrate with atoms
@ -384,60 +382,29 @@ void Balance::command(int narg, char **arg)
// stats output
double stop_time = MPI_Wtime();
if (me == 0) {
if (screen) {
fprintf(screen," rebalancing time: %g seconds\n",stop_time-start_time);
fprintf(screen," iteration count = %d\n",niter);
for (int i = 0; i < nimbalance; ++i) imbalances[i]->info(screen);
fprintf(screen," initial/final max load/proc = %g %g\n",
maxinit,maxfinal);
fprintf(screen," initial/final imbalance factor = %g %g\n",
imbinit,imbfinal);
}
if (logfile) {
fprintf(logfile," rebalancing time: %g seconds\n",stop_time-start_time);
fprintf(logfile," iteration count = %d\n",niter);
for (int i = 0; i < nimbalance; ++i) imbalances[i]->info(logfile);
fprintf(logfile," initial/final max load/proc = %g %g\n",
maxinit,maxfinal);
fprintf(logfile," initial/final imbalance factor = %g %g\n",
imbinit,imbfinal);
}
}
std::string mesg = fmt::format(" rebalancing time: {:.3f} seconds\n",
MPI_Wtime()-start_time);
mesg += fmt::format(" iteration count = {}\n",niter);
for (int i = 0; i < nimbalance; ++i) mesg += imbalances[i]->info();
mesg += fmt::format(" initial/final maximal load/proc = {} {}\n"
" initial/final imbalance factor = {:.6g} {:.6g}\n",
maxinit,maxfinal,imbinit,imbfinal);
if (style != BISECTION) {
if (me == 0) {
if (screen) {
fprintf(screen," x cuts:");
for (int i = 0; i <= comm->procgrid[0]; i++)
fprintf(screen," %g",comm->xsplit[i]);
fprintf(screen,"\n");
fprintf(screen," y cuts:");
for (int i = 0; i <= comm->procgrid[1]; i++)
fprintf(screen," %g",comm->ysplit[i]);
fprintf(screen,"\n");
fprintf(screen," z cuts:");
for (int i = 0; i <= comm->procgrid[2]; i++)
fprintf(screen," %g",comm->zsplit[i]);
fprintf(screen,"\n");
}
if (logfile) {
fprintf(logfile," x cuts:");
for (int i = 0; i <= comm->procgrid[0]; i++)
fprintf(logfile," %g",comm->xsplit[i]);
fprintf(logfile,"\n");
fprintf(logfile," y cuts:");
for (int i = 0; i <= comm->procgrid[1]; i++)
fprintf(logfile," %g",comm->ysplit[i]);
fprintf(logfile,"\n");
fprintf(logfile," z cuts:");
for (int i = 0; i <= comm->procgrid[2]; i++)
fprintf(logfile," %g",comm->zsplit[i]);
fprintf(logfile,"\n");
}
if (style != BISECTION) {
mesg += " x cuts:";
for (int i = 0; i <= comm->procgrid[0]; i++)
mesg += fmt::format(" {}",comm->xsplit[i]);
mesg += "\n y cuts:";
for (int i = 0; i <= comm->procgrid[1]; i++)
mesg += fmt::format(" {}",comm->ysplit[i]);
mesg += "\n z cuts:";
for (int i = 0; i <= comm->procgrid[2]; i++)
mesg += fmt::format(" {}",comm->zsplit[i]);
mesg += "\n";
}
utils::logmesg(lmp,mesg);
}
}
@ -1195,8 +1162,7 @@ void Balance::dumpout(bigint tstep)
double *boxlo = domain->boxlo;
double *boxhi = domain->boxhi;
fprintf(fp,"ITEM: TIMESTEP\n");
fprintf(fp,BIGINT_FORMAT "\n",tstep);
fmt::print(fp,"ITEM: TIMESTEP\n{}\n",tstep);
fprintf(fp,"ITEM: NUMBER OF NODES\n");
if (dimension == 2) fprintf(fp,"%d\n",4*nprocs);
else fprintf(fp,"%d\n",8*nprocs);
@ -1271,8 +1237,7 @@ void Balance::dumpout(bigint tstep)
// write out one square/cube per processor for 2d/3d
fprintf(fp,"ITEM: TIMESTEP\n");
fprintf(fp,BIGINT_FORMAT "\n",tstep);
fmt::print(fp,"ITEM: TIMESTEP\n{}\n",tstep);
if (dimension == 2) fprintf(fp,"ITEM: NUMBER OF SQUARES\n");
else fprintf(fp,"ITEM: NUMBER OF CUBES\n");
fprintf(fp,"%d\n",nprocs);
@ -1316,14 +1281,11 @@ void Balance::debug_shift_output(int idim, int m, int np, double *split)
else if (bdim[idim] == Z) dim = "Z";
fprintf(stderr,"Dimension %s, Iteration %d\n",dim,m);
fprintf(stderr," Count:");
for (i = 0; i < np; i++) fprintf(stderr," " BIGINT_FORMAT,count[i]);
fprintf(stderr,"\n");
fprintf(stderr," Sum:");
for (i = 0; i <= np; i++) fprintf(stderr," " BIGINT_FORMAT,sum[i]);
for (i = 0; i <= np; i++) fmt::print(stderr," {}",sum[i]);
fprintf(stderr,"\n");
fprintf(stderr," Target:");
for (i = 0; i <= np; i++) fprintf(stderr," " BIGINT_FORMAT,target[i]);
for (i = 0; i <= np; i++) fmt::print(stderr," {}",target[i]);
fprintf(stderr,"\n");
fprintf(stderr," Actual cut:");
for (i = 0; i <= np; i++)
@ -1336,20 +1298,16 @@ void Balance::debug_shift_output(int idim, int m, int np, double *split)
for (i = 0; i <= np; i++) fprintf(stderr," %g",lo[i]);
fprintf(stderr,"\n");
fprintf(stderr," Low-sum:");
for (i = 0; i <= np; i++) fprintf(stderr," " BIGINT_FORMAT,losum[i]);
for (i = 0; i <= np; i++) fmt::print(stderr," {}",losum[i]);
fprintf(stderr,"\n");
fprintf(stderr," Hi:");
for (i = 0; i <= np; i++) fprintf(stderr," %g",hi[i]);
fprintf(stderr,"\n");
fprintf(stderr," Hi-sum:");
for (i = 0; i <= np; i++) fprintf(stderr," " BIGINT_FORMAT,hisum[i]);
for (i = 0; i <= np; i++) fmt::print(stderr," {}",hisum[i]);
fprintf(stderr,"\n");
fprintf(stderr," Delta:");
for (i = 0; i < np; i++) fprintf(stderr," %g",split[i+1]-split[i]);
fprintf(stderr,"\n");
bigint max = 0;
for (i = 0; i < np; i++) max = MAX(max,count[i]);
fprintf(stderr," Imbalance factor: %g\n",1.0*max*np/target[np]);
}
#endif

26
src/bond_deprecated.cpp
View File

@ -16,42 +16,36 @@
------------------------------------------------------------------------- */
#include "bond_deprecated.h"
#include <cstring>
#include <string>
#include "bond_hybrid.h"
#include "comm.h"
#include "force.h"
#include "error.h"
#include "utils.h"
using namespace LAMMPS_NS;
static void writemsg(LAMMPS *lmp, const char *msg, int abend=1)
{
if (lmp->comm->me == 0) {
if (lmp->screen) fputs(msg,lmp->screen);
if (lmp->logfile) fputs(msg,lmp->logfile);
}
if (abend)
lmp->error->all(FLERR,"This bond style is no longer available");
}
/* ---------------------------------------------------------------------- */
void BondDeprecated::settings(int, char **)
{
const char *my_style = force->bond_style;
std::string my_style = force->bond_style;
// hybrid substyles are created in BondHybrid::settings(), so when this is
// called, our style was just added at the end of the list of substyles
if (strncmp(my_style,"hybrid",6) == 0) {
if (utils::strmatch(my_style,"^hybrid")) {
BondHybrid *hybrid = (BondHybrid *)force->bond;
my_style = hybrid->keywords[hybrid->nstyles];
}
if (strcmp(my_style,"DEPRECATED") == 0) {
writemsg(lmp,"\nBond style 'DEPRECATED' is a dummy style\n\n",0);
if (my_style == "DEPRECATED") {
if (lmp->comm->me == 0)
utils::logmesg(lmp,"\nBond style 'DEPRECATED' is a dummy style\n\n");
return;
}
lmp->error->all(FLERR,"This bond style is no longer available");
}

28
src/comm.cpp
View File

@ -1217,35 +1217,31 @@ void Comm::rendezvous_stats(int n, int nout, int nrvous, int nrvous_out,
if (me == 0) {
if (screen) {
fprintf(screen,"Rendezvous balance and memory info: (tot,ave,max,min) \n");
fprintf(screen," input datum count: "
BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n",
size_in_all/insize,1.0*size_in_all/nprocs/insize,
size_in_max/insize,size_in_min/insize);
fmt::print(screen," input datum count: {} {} {} {}\n",
size_in_all/insize,1.0*size_in_all/nprocs/insize,
size_in_max/insize,size_in_min/insize);
fprintf(screen," input data (MB): %g %g %g %g\n",
1.0*size_in_all/mbytes,1.0*size_in_all/nprocs/mbytes,
1.0*size_in_max/mbytes,1.0*size_in_min/mbytes);
if (outsize)
fprintf(screen," output datum count: "
BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n",
size_out_all/outsize,1.0*size_out_all/nprocs/outsize,
size_out_max/outsize,size_out_min/outsize);
fmt::print(screen," output datum count: {} {} {} {}\n",
size_out_all/outsize,1.0*size_out_all/nprocs/outsize,
size_out_max/outsize,size_out_min/outsize);
else
fprintf(screen," output datum count: %d %g %d %d\n",0,0.0,0,0);
fprintf(screen," output data (MB): %g %g %g %g\n",
1.0*size_out_all/mbytes,1.0*size_out_all/nprocs/mbytes,
1.0*size_out_max/mbytes,1.0*size_out_min/mbytes);
fprintf(screen," input rvous datum count: "
BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n",
size_inrvous_all/insize,1.0*size_inrvous_all/nprocs/insize,
size_inrvous_max/insize,size_inrvous_min/insize);
fmt::print(screen," input rvous datum count: {} {} {} {}\n",
size_inrvous_all/insize,1.0*size_inrvous_all/nprocs/insize,
size_inrvous_max/insize,size_inrvous_min/insize);
fprintf(screen," input rvous data (MB): %g %g %g %g\n",
1.0*size_inrvous_all/mbytes,1.0*size_inrvous_all/nprocs/mbytes,
1.0*size_inrvous_max/mbytes,1.0*size_inrvous_min/mbytes);
if (outsize)
fprintf(screen," output rvous datum count: "
BIGINT_FORMAT " %g " BIGINT_FORMAT " " BIGINT_FORMAT "\n",
size_outrvous_all/outsize,1.0*size_outrvous_all/nprocs/outsize,
size_outrvous_max/outsize,size_outrvous_min/outsize);
fmt::print(screen," output rvous datum count: {} {} {} {}\n",
size_outrvous_all/outsize,1.0*size_outrvous_all/nprocs/outsize,
size_outrvous_max/outsize,size_outrvous_min/outsize);
else
fprintf(screen," output rvous datum count: %d %g %d %d\n",0,0.0,0,0);
fprintf(screen," output rvous data (MB): %g %g %g %g\n",

23
src/compute_deprecated.cpp
View File

@ -12,28 +12,25 @@
------------------------------------------------------------------------- */
#include "compute_deprecated.h"
#include <cstring>
#include <string>
#include "comm.h"
#include "error.h"
#include "utils.h"
using namespace LAMMPS_NS;
static void writemsg(LAMMPS *lmp, const char *msg, int abend=1)
{
if (lmp->comm->me == 0) {
if (lmp->screen) fputs(msg,lmp->screen);
if (lmp->logfile) fputs(msg,lmp->logfile);
}
if (abend)
lmp->error->all(FLERR,"This compute style is no longer available");
}
/* ---------------------------------------------------------------------- */
ComputeDeprecated::ComputeDeprecated(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (strcmp(style,"DEPRECATED") == 0) {
writemsg(lmp,"\nCompute style 'DEPRECATED' is a dummy style\n\n",0);
std::string my_style = style;
if (my_style == "DEPRECATED") {
if (lmp->comm->me == 0)
utils::logmesg(lmp,"\nCompute style 'DEPRECATED' is a dummy style\n\n");
return;
}
lmp->error->all(FLERR,"This compute style is no longer available");
}

2
src/create_atoms.cpp
View File

@ -587,7 +587,7 @@ void CreateAtoms::command(int narg, char **arg)
MPI_Barrier(world);
if (me == 0)
utils::logmesg(lmp, fmt::format("Created {} atoms\n"
" create_atoms CPU = {:.3g} seconds\n",
" create_atoms CPU = {:.3f} seconds\n",
atom->natoms - natoms_previous,
MPI_Wtime() - time1));
}

19
src/create_bonds.cpp
View File

@ -20,6 +20,7 @@
#include "create_bonds.h"
#include <mpi.h>
#include <cstring>
#include <string>
#include "atom.h"
#include "domain.h"
#include "force.h"
@ -30,6 +31,8 @@
#include "group.h"
#include "special.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -318,19 +321,9 @@ void CreateBonds::many()
bigint nadd_bonds = atom->nbonds - nbonds_previous;
if (comm->me == 0) {
if (screen) {
fprintf(screen,"Added " BIGINT_FORMAT
" bonds, new total = " BIGINT_FORMAT "\n",
nadd_bonds,atom->nbonds);
}
if (logfile) {
fprintf(logfile,"Added " BIGINT_FORMAT
" bonds, new total = " BIGINT_FORMAT "\n",
nadd_bonds,atom->nbonds);
}
}
if (comm->me == 0)
utils::logmesg(lmp,fmt::format("Added {} bonds, new total = {}\n",
nadd_bonds,atom->nbonds));
}
/* ---------------------------------------------------------------------- */

65
src/delete_atoms.cpp
View File

@ -34,8 +34,11 @@
#include "random_mars.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
#include <map>
#include <string>
using namespace LAMMPS_NS;
@ -176,53 +179,23 @@ void DeleteAtoms::command(int narg, char **arg)
bigint ndelete_impropers = nimpropers_previous - atom->nimpropers;
if (comm->me == 0) {
if (screen) {
fprintf(screen,"Deleted " BIGINT_FORMAT
" atoms, new total = " BIGINT_FORMAT "\n",
ndelete,atom->natoms);
if (bond_flag || mol_flag) {
if (nbonds_previous)
fprintf(screen,"Deleted " BIGINT_FORMAT
" bonds, new total = " BIGINT_FORMAT "\n",
ndelete_bonds,atom->nbonds);
if (nangles_previous)
fprintf(screen,"Deleted " BIGINT_FORMAT
" angles, new total = " BIGINT_FORMAT "\n",
ndelete_angles,atom->nangles);
if (ndihedrals_previous)
fprintf(screen,"Deleted " BIGINT_FORMAT
" dihedrals, new total = " BIGINT_FORMAT "\n",
ndelete_dihedrals,atom->ndihedrals);
if (nimpropers_previous)
fprintf(screen,"Deleted " BIGINT_FORMAT
" impropers, new total = " BIGINT_FORMAT "\n",
ndelete_impropers,atom->nimpropers);
}
}
if (logfile) {
fprintf(logfile,"Deleted " BIGINT_FORMAT
" atoms, new total = " BIGINT_FORMAT "\n",
ndelete,atom->natoms);
if (bond_flag || mol_flag) {
if (nbonds_previous)
fprintf(logfile,"Deleted " BIGINT_FORMAT
" bonds, new total = " BIGINT_FORMAT "\n",
ndelete_bonds,atom->nbonds);
if (nangles_previous)
fprintf(logfile,"Deleted " BIGINT_FORMAT
" angles, new total = " BIGINT_FORMAT "\n",
ndelete_angles,atom->nangles);
if (ndihedrals_previous)
fprintf(logfile,"Deleted " BIGINT_FORMAT
" dihedrals, new total = " BIGINT_FORMAT "\n",
ndelete_dihedrals,atom->ndihedrals);
if (nimpropers_previous)
fprintf(logfile,"Deleted " BIGINT_FORMAT
" impropers, new total = " BIGINT_FORMAT "\n",
ndelete_impropers,atom->nimpropers);
}
std::string mesg = fmt::format("Deleted {} atoms, new total = {}\n",
ndelete,atom->natoms);
if (bond_flag || mol_flag) {
if (nbonds_previous)
mesg += fmt::format("Deleted {} bonds, new total = {}\n",
ndelete_bonds,atom->nbonds);
if (nangles_previous)
mesg += fmt::format("Deleted {} angles, new total = {}\n",
ndelete_angles,atom->nangles);
if (ndihedrals_previous)
mesg += fmt::format("Deleted {} dihedrals, new total = {}\n",
ndelete_dihedrals,atom->ndihedrals);
if (nimpropers_previous)
mesg += fmt::format("Deleted {} impropers, new total = {}\n",
ndelete_impropers,atom->nimpropers);
}
utils::logmesg(lmp,mesg);
}
}

66
src/delete_bonds.cpp
View File

@ -15,6 +15,7 @@
#include <mpi.h>
#include <cstdlib>
#include <cstring>
#include <string>
#include "atom.h"
#include "atom_vec.h"
#include "domain.h"
@ -23,6 +24,8 @@
#include "group.h"
#include "special.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -535,50 +538,25 @@ void DeleteBonds::command(int narg, char **arg)
}
if (comm->me == 0) {
if (atom->avec->bonds_allow) {
if (screen) fprintf(screen,
" " BIGINT_FORMAT " total bonds, " BIGINT_FORMAT
" turned on, " BIGINT_FORMAT " turned off\n",
atom->nbonds,bond_on,bond_off);
if (logfile) fprintf(logfile,
" " BIGINT_FORMAT " total bonds, " BIGINT_FORMAT
" turned on, " BIGINT_FORMAT " turned off\n",
atom->nbonds,bond_on,bond_off);
}
if (atom->avec->angles_allow) {
if (screen) fprintf(screen,
" " BIGINT_FORMAT " total angles, " BIGINT_FORMAT
" turned on, " BIGINT_FORMAT " turned off\n",
atom->nangles,angle_on,angle_off);
if (logfile) fprintf(logfile,
" " BIGINT_FORMAT " total angles, " BIGINT_FORMAT
" turned on, " BIGINT_FORMAT " turned off\n",
atom->nangles,angle_on,angle_off);
}
if (atom->avec->dihedrals_allow) {
if (screen) fprintf(screen,
" " BIGINT_FORMAT " total dihedrals, "
BIGINT_FORMAT " turned on, " BIGINT_FORMAT
" turned off\n",
atom->ndihedrals,dihedral_on,dihedral_off);
if (logfile) fprintf(logfile,
" " BIGINT_FORMAT " total dihedrals, "
BIGINT_FORMAT " turned on, " BIGINT_FORMAT
" turned off\n",
atom->ndihedrals,dihedral_on,dihedral_off);
}
if (atom->avec->impropers_allow) {
if (screen) fprintf(screen,
" " BIGINT_FORMAT " total impropers, "
BIGINT_FORMAT " turned on, " BIGINT_FORMAT
" turned off\n",
atom->nimpropers,improper_on,improper_off);
if (logfile) fprintf(logfile,
" " BIGINT_FORMAT " total impropers, "
BIGINT_FORMAT " turned on, " BIGINT_FORMAT
" turned off\n",
atom->nimpropers,improper_on,improper_off);
}
if (atom->avec->bonds_allow)
utils::logmesg(lmp,fmt::format(" {} total bonds, "
"{} turned on, {} turned off\n",
atom->nbonds,bond_on,bond_off));
if (atom->avec->angles_allow)
utils::logmesg(lmp,fmt::format(" {} total angles, "
"{} turned on, {} turned off\n",
atom->nangles,angle_on,angle_off));
if (atom->avec->dihedrals_allow)
utils::logmesg(lmp,fmt::format(" {} total dihedrals, "
"{} turned on, {} turned off\n",
atom->ndihedrals,dihedral_on,dihedral_off));
if (atom->avec->impropers_allow)
utils::logmesg(lmp,fmt::format(" {} total impropers, "
"{} turned on, {} turned off\n",
atom->nimpropers,improper_on,improper_off));
}
// re-compute special list if requested

33
src/dihedral_deprecated.cpp
View File

@ -16,42 +16,35 @@
------------------------------------------------------------------------- */
#include "dihedral_deprecated.h"
#include <cstring>
#include <string>
#include "dihedral_hybrid.h"
#include "comm.h"
#include "force.h"
#include "error.h"
#include "utils.h"
using namespace LAMMPS_NS;
static void writemsg(LAMMPS *lmp, const char *msg, int abend=1)
{
if (lmp->comm->me == 0) {
if (lmp->screen) fputs(msg,lmp->screen);
if (lmp->logfile) fputs(msg,lmp->logfile);
}
if (abend)
lmp->error->all(FLERR,"This dihedral style is no longer available");
}
/* ---------------------------------------------------------------------- */
void DihedralDeprecated::settings(int, char **)
{
const char *my_style = force->dihedral_style;
std::string my_style = force->dihedral_style;
// hybrid substyles are created in DihedralHybrid::settings(), so when this is
// called, our style was just added at the end of the list of substyles
// hybrid substyles are created in DihedralHybrid::settings(),
// so when this is called, our style was just added at the end
// of the list of substyles
if (strncmp(my_style,"hybrid",6) == 0) {
if (utils::strmatch(my_style,"^hybrid")) {
DihedralHybrid *hybrid = (DihedralHybrid *)force->dihedral;
my_style = hybrid->keywords[hybrid->nstyles];
}
if (strcmp(my_style,"DEPRECATED") == 0) {
writemsg(lmp,"\nDihedral style 'DEPRECATED' is a dummy style\n\n",0);
if (my_style == "DEPRECATED") {
if (lmp->comm->me == 0)
utils::logmesg(lmp,"\nDihedral style 'DEPRECATED' is a dummy style\n\n");
return;
}
lmp->error->all(FLERR,"This dihedral style is no longer available");
}

42
src/domain.cpp
View File

@ -39,6 +39,7 @@
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -1761,8 +1762,7 @@ void Domain::add_region(int narg, char **arg)
if (lmp->suffix_enable) {
if (lmp->suffix) {
char estyle[256];
snprintf(estyle,256,"%s/%s",arg[1],lmp->suffix);
std::string estyle = std::string(arg[1]) + "/" + lmp->suffix;
if (region_map->find(estyle) != region_map->end()) {
RegionCreator region_creator = (*region_map)[estyle];
regions[nregion] = region_creator(lmp, narg, arg);
@ -1773,8 +1773,7 @@ void Domain::add_region(int narg, char **arg)
}
if (lmp->suffix2) {
char estyle[256];
snprintf(estyle,256,"%s/%s",arg[1],lmp->suffix2);
std::string estyle = std::string(arg[1]) + "/" + lmp->suffix2;
if (region_map->find(estyle) != region_map->end()) {
RegionCreator region_creator = (*region_map)[estyle];
regions[nregion] = region_creator(lmp, narg, arg);
@ -1935,33 +1934,20 @@ void Domain::set_box(int narg, char **arg)
print box info, orthogonal or triclinic
------------------------------------------------------------------------- */
void Domain::print_box(const char *str)
void Domain::print_box(const std::string &prefix)
{
if (comm->me == 0) {
if (screen) {
if (triclinic == 0)
fprintf(screen,"%sorthogonal box = (%g %g %g) to (%g %g %g)\n",
str,boxlo[0],boxlo[1],boxlo[2],boxhi[0],boxhi[1],boxhi[2]);
else {
char *format = (char *)
"%striclinic box = (%g %g %g) to (%g %g %g) with tilt (%g %g %g)\n";
fprintf(screen,format,
str,boxlo[0],boxlo[1],boxlo[2],boxhi[0],boxhi[1],boxhi[2],
xy,xz,yz);
}
}
if (logfile) {
if (triclinic == 0)
fprintf(logfile,"%sorthogonal box = (%g %g %g) to (%g %g %g)\n",
str,boxlo[0],boxlo[1],boxlo[2],boxhi[0],boxhi[1],boxhi[2]);
else {
char *format = (char *)
"%striclinic box = (%g %g %g) to (%g %g %g) with tilt (%g %g %g)\n";
fprintf(logfile,format,
str,boxlo[0],boxlo[1],boxlo[2],boxhi[0],boxhi[1],boxhi[2],
xy,xz,yz);
}
std::string mesg = prefix;
if (triclinic == 0) {
mesg += fmt::format("orthogonal box = ({} {} {}) to ({} {} {})\n",
boxlo[0],boxlo[1],boxlo[2],
boxhi[0],boxhi[1],boxhi[2]);
} else {
mesg += fmt::format("triclinic box = ({} {} {}) to ({} {} {}) "
"with tilt ({} {} {})\n",boxlo[0],boxlo[1],
boxlo[2],boxhi[0],boxhi[1],boxhi[2],xy,xz,yz);
}
utils::logmesg(lmp,mesg);
}
}

2
src/domain.h
View File

@ -131,7 +131,7 @@ class Domain : protected Pointers {
int find_region(char *);
void set_boundary(int, char **, int);
void set_box(int, char **);
void print_box(const char *);
void print_box(const std::string &);
void boundary_string(char *);
virtual void lamda2x(int);

22
src/dump_deprecated.cpp
View File

@ -12,29 +12,25 @@
------------------------------------------------------------------------- */
#include "dump_deprecated.h"
#include <cstring>
#include <string>
#include "comm.h"
#include "error.h"
#include "utils.h"
using namespace LAMMPS_NS;
static void writemsg(LAMMPS *lmp, const char *msg, int abend=1)
{
if (lmp->comm->me == 0) {
if (lmp->screen) fputs(msg,lmp->screen);
if (lmp->logfile) fputs(msg,lmp->logfile);
}
if (abend)
lmp->error->all(FLERR,"This dump style is no longer available");
}
/* ---------------------------------------------------------------------- */
DumpDeprecated::DumpDeprecated(LAMMPS *lmp, int narg, char **arg) :
Dump(lmp, narg, arg)
{
if (strcmp(style,"DEPRECATED") == 0) {
writemsg(lmp,"\nDump style 'DEPRECATED' is a dummy style\n\n",0);
std::string my_style = style;
if (my_style == "DEPRECATED") {
if (lmp->comm->me == 0)
utils::logmesg(lmp,"\nDump style 'DEPRECATED' is a dummy style\n\n");
return;
}
lmp->error->all(FLERR,"This dump style is no longer available");
}

2
src/fix.h
View File

@ -137,7 +137,7 @@ class Fix : protected Pointers {
virtual void end_of_step() {}
virtual void post_run() {}
virtual void write_restart(FILE *) {}
virtual void write_restart_file(char *) {}
virtual void write_restart_file(const char *) {}
virtual void restart(char *) {}
virtual void grow_arrays(int) {}

44
src/fix_deprecated.cpp
View File

@ -12,39 +12,37 @@
------------------------------------------------------------------------- */
#include "fix_deprecated.h"
#include <cstring>
#include <string>
#include "comm.h"
#include "error.h"
#include "utils.h"
using namespace LAMMPS_NS;
static void writemsg(LAMMPS *lmp, const char *msg, int abend=1)
{
if (lmp->comm->me == 0) {
if (lmp->screen) fputs(msg,lmp->screen);
if (lmp->logfile) fputs(msg,lmp->logfile);
}
if (abend)
lmp->error->all(FLERR,"This fix style is no longer available");
}
/* ---------------------------------------------------------------------- */
FixDeprecated::FixDeprecated(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (strcmp(style,"DEPRECATED") == 0) {
writemsg(lmp,"\nFix style 'DEPRECATED' is a dummy style\n\n",0);
std::string my_style = style;
} else if (strncmp(style,"ave/spatial",11) == 0) {
writemsg(lmp,"\nFix styles 'ave/spatial' and 'ave/spatial/sphere' have "
"been replaced\nby the more general fix ave/chunk and compute "
"chunk/atom commands.\nAll ave/spatial and ave/spatial/sphere "
"functionality is available in these\nnew commands. These "
"ave/spatial keywords & options are part of fix ave/chunk:\n"
" Nevery, Nrepeat, Nfreq, input values, norm, ave, file, "
"overwrite, title123\nThese ave/spatial keywords & options for "
"binning are part of compute chunk/atom:\n dim, origin, delta,"
" region, bound, discard, units\n\n");
if (my_style == "DEPRECATED") {
if (lmp->comm->me == 0)
utils::logmesg(lmp,"\nFix style 'DEPRECATED' is a dummy style\n\n");
return;
} else if (utils::strmatch(my_style,"^ave/spatial")) {
if (lmp->comm->me == 0)
utils::logmesg(lmp,"\nFix styles 'ave/spatial' and 'ave/spatial/sphere'"
" have been replaced\nby the more general fix ave/chunk "
"and compute chunk/atom commands.\nAll ave/spatial and "
"ave/spatial/sphere functionality is available in these"
"\nnew commands. These ave/spatial keywords & options are"
" part of fix ave/chunk:\n Nevery, Nrepeat, Nfreq, input"
" values, norm, ave, file, overwrite, title123\nThese "
"ave/spatial keywords & options for binning are part of "
"compute chunk/atom:\n dim, origin, delta, region, "
"bound, discard, units\n\n");
}
lmp->error->all(FLERR,"This fix style is no longer available");
}

134
src/force.cpp
View File

@ -231,7 +231,7 @@ void Force::setup()
create a pair style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_pair(const char *style, int trysuffix)
void Force::create_pair(const std::string &style, int trysuffix)
{
delete [] pair_style;
if (pair) delete pair;
@ -251,13 +251,12 @@ void Force::create_pair(const char *style, int trysuffix)
return sflag = 0 for no suffix added, 1 or 2 for suffix1/2 added
------------------------------------------------------------------------- */
Pair *Force::new_pair(const char *style, int trysuffix, int &sflag)
Pair *Force::new_pair(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
sflag = 1;
char estyle[256];
snprintf(estyle,256,"%s/%s",style,lmp->suffix);
std::string estyle = style + "/" + lmp->suffix;
if (pair_map->find(estyle) != pair_map->end()) {
PairCreator pair_creator = (*pair_map)[estyle];
return pair_creator(lmp);
@ -265,8 +264,7 @@ Pair *Force::new_pair(const char *style, int trysuffix, int &sflag)
}
if (lmp->suffix2) {
sflag = 2;
char estyle[256];
snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
std::string estyle = style + "/" + lmp->suffix2;
if (pair_map->find(estyle) != pair_map->end()) {
PairCreator pair_creator = (*pair_map)[estyle];
return pair_creator(lmp);
@ -275,7 +273,7 @@ Pair *Force::new_pair(const char *style, int trysuffix, int &sflag)
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
if (style == "none") return NULL;
if (pair_map->find(style) != pair_map->end()) {
PairCreator pair_creator = (*pair_map)[style];
return pair_creator(lmp);
@ -304,17 +302,17 @@ Pair *Force::pair_creator(LAMMPS *lmp)
return NULL if no match or if nsub=0 and multiple sub-styles match
------------------------------------------------------------------------- */
Pair *Force::pair_match(const char *word, int exact, int nsub)
Pair *Force::pair_match(const std::string &word, int exact, int nsub)
{
int iwhich,count;
if (exact && strcmp(pair_style,word) == 0) return pair;
if (exact && (word == pair_style)) return pair;
else if (!exact && utils::strmatch(pair_style,word)) return pair;
else if (utils::strmatch(pair_style,"^hybrid")) {
PairHybrid *hybrid = (PairHybrid *) pair;
count = 0;
for (int i = 0; i < hybrid->nstyles; i++)
if ((exact && strcmp(hybrid->keywords[i],word) == 0) ||
if ((exact && (word == hybrid->keywords[i])) ||
(!exact && utils::strmatch(hybrid->keywords[i],word))) {
iwhich = i;
count++;
@ -349,7 +347,7 @@ char *Force::pair_match_ptr(Pair *ptr)
create a bond style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_bond(const char *style, int trysuffix)
void Force::create_bond(const std::string &style, int trysuffix)
{
delete [] bond_style;
if (bond) delete bond;
@ -363,13 +361,12 @@ void Force::create_bond(const char *style, int trysuffix)
generate a bond class, fist with suffix appended
------------------------------------------------------------------------- */
Bond *Force::new_bond(const char *style, int trysuffix, int &sflag)
Bond *Force::new_bond(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
sflag = 1;
char estyle[256];
snprintf(estyle,256,"%s/%s",style,lmp->suffix);
std::string estyle = style + "/" + lmp->suffix;
if (bond_map->find(estyle) != bond_map->end()) {
BondCreator bond_creator = (*bond_map)[estyle];
return bond_creator(lmp);
@ -378,8 +375,7 @@ Bond *Force::new_bond(const char *style, int trysuffix, int &sflag)
if (lmp->suffix2) {
sflag = 2;
char estyle[256];
snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
std::string estyle = style + "/" + lmp->suffix2;
if (bond_map->find(estyle) != bond_map->end()) {
BondCreator bond_creator = (*bond_map)[estyle];
return bond_creator(lmp);
@ -388,7 +384,7 @@ Bond *Force::new_bond(const char *style, int trysuffix, int &sflag)
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
if (style == "none") return NULL;
if (bond_map->find(style) != bond_map->end()) {
BondCreator bond_creator = (*bond_map)[style];
return bond_creator(lmp);
@ -413,13 +409,13 @@ Bond *Force::bond_creator(LAMMPS *lmp)
return ptr to current bond class or hybrid sub-class if matches style
------------------------------------------------------------------------- */
Bond *Force::bond_match(const char *style)
Bond *Force::bond_match(const std::string &style)
{
if (strcmp(bond_style,style) == 0) return bond;
if (style == bond_style) return bond;
else if (strcmp(bond_style,"hybrid") == 0) {
BondHybrid *hybrid = (BondHybrid *) bond;
for (int i = 0; i < hybrid->nstyles; i++)
if (strcmp(hybrid->keywords[i],style) == 0) return hybrid->styles[i];
if (style == hybrid->keywords[i]) return hybrid->styles[i];
}
return NULL;
}
@ -428,7 +424,7 @@ Bond *Force::bond_match(const char *style)
create an angle style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_angle(const char *style, int trysuffix)
void Force::create_angle(const std::string &style, int trysuffix)
{
delete [] angle_style;
if (angle) delete angle;
@ -442,13 +438,12 @@ void Force::create_angle(const char *style, int trysuffix)
generate an angle class
------------------------------------------------------------------------- */
Angle *Force::new_angle(const char *style, int trysuffix, int &sflag)
Angle *Force::new_angle(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
sflag = 1;
char estyle[256];
snprintf(estyle,256,"%s/%s",style,lmp->suffix);
std::string estyle = style + "/" + lmp->suffix;
if (angle_map->find(estyle) != angle_map->end()) {
AngleCreator angle_creator = (*angle_map)[estyle];
return angle_creator(lmp);
@ -457,8 +452,7 @@ Angle *Force::new_angle(const char *style, int trysuffix, int &sflag)
if (lmp->suffix2) {
sflag = 2;
char estyle[256];
snprintf(estyle,256,"%s/%s",style,lmp->suffix);
std::string estyle = style + "/" + lmp->suffix;
if (angle_map->find(estyle) != angle_map->end()) {
AngleCreator angle_creator = (*angle_map)[estyle];
return angle_creator(lmp);
@ -467,7 +461,7 @@ Angle *Force::new_angle(const char *style, int trysuffix, int &sflag)
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
if (style == "none") return NULL;
if (angle_map->find(style) != angle_map->end()) {
AngleCreator angle_creator = (*angle_map)[style];
return angle_creator(lmp);
@ -488,18 +482,17 @@ Angle *Force::angle_creator(LAMMPS *lmp)
return new T(lmp);
}
/* ----------------------------------------------------------------------
return ptr to current angle class or hybrid sub-class if matches style
------------------------------------------------------------------------- */
Angle *Force::angle_match(const char *style)
Angle *Force::angle_match(const std::string &style)
{
if (strcmp(angle_style,style) == 0) return angle;
else if (strcmp(angle_style,"hybrid") == 0) {
if (style == angle_style) return angle;
else if (utils::strmatch(angle_style,"^hybrid")) {
AngleHybrid *hybrid = (AngleHybrid *) angle;
for (int i = 0; i < hybrid->nstyles; i++)
if (strcmp(hybrid->keywords[i],style) == 0) return hybrid->styles[i];
if (style == hybrid->keywords[i]) return hybrid->styles[i];
}
return NULL;
}
@ -508,7 +501,7 @@ Angle *Force::angle_match(const char *style)
create a dihedral style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_dihedral(const char *style, int trysuffix)
void Force::create_dihedral(const std::string &style, int trysuffix)
{
delete [] dihedral_style;
if (dihedral) delete dihedral;
@ -522,13 +515,12 @@ void Force::create_dihedral(const char *style, int trysuffix)
generate a dihedral class
------------------------------------------------------------------------- */
Dihedral *Force::new_dihedral(const char *style, int trysuffix, int &sflag)
Dihedral *Force::new_dihedral(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
sflag = 1;
char estyle[256];
snprintf(estyle,256,"%s/%s",style,lmp->suffix);
std::string estyle = style + "/" + lmp->suffix;
if (dihedral_map->find(estyle) != dihedral_map->end()) {
DihedralCreator dihedral_creator = (*dihedral_map)[estyle];
return dihedral_creator(lmp);
@ -537,8 +529,7 @@ Dihedral *Force::new_dihedral(const char *style, int trysuffix, int &sflag)
if (lmp->suffix2) {
sflag = 2;
char estyle[256];
snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
std::string estyle = style + "/" + lmp->suffix2;
if (dihedral_map->find(estyle) != dihedral_map->end()) {
DihedralCreator dihedral_creator = (*dihedral_map)[estyle];
return dihedral_creator(lmp);
@ -547,7 +538,7 @@ Dihedral *Force::new_dihedral(const char *style, int trysuffix, int &sflag)
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
if (style == "none") return NULL;
if (dihedral_map->find(style) != dihedral_map->end()) {
DihedralCreator dihedral_creator = (*dihedral_map)[style];
return dihedral_creator(lmp);
@ -572,13 +563,13 @@ Dihedral *Force::dihedral_creator(LAMMPS *lmp)
return ptr to current angle class or hybrid sub-class if matches style
------------------------------------------------------------------------- */
Dihedral *Force::dihedral_match(const char *style)
Dihedral *Force::dihedral_match(const std::string &style)
{
if (strcmp(dihedral_style,style) == 0) return dihedral;
else if (strcmp(dihedral_style,"hybrid") == 0) {
if (style == dihedral_style) return dihedral;
else if (utils::strmatch(dihedral_style,"^hybrid")) {
DihedralHybrid *hybrid = (DihedralHybrid *) dihedral;
for (int i = 0; i < hybrid->nstyles; i++)
if (strcmp(hybrid->keywords[i],style) == 0) return hybrid->styles[i];
if (style == hybrid->keywords[i]) return hybrid->styles[i];
}
return NULL;
}
@ -587,7 +578,7 @@ Dihedral *Force::dihedral_match(const char *style)
create an improper style, called from input script or restart file
------------------------------------------------------------------------- */
void Force::create_improper(const char *style, int trysuffix)
void Force::create_improper(const std::string &style, int trysuffix)
{
delete [] improper_style;
if (improper) delete improper;
@ -601,13 +592,12 @@ void Force::create_improper(const char *style, int trysuffix)
generate a improper class
------------------------------------------------------------------------- */
Improper *Force::new_improper(const char *style, int trysuffix, int &sflag)
Improper *Force::new_improper(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
sflag = 1;
char estyle[256];
snprintf(estyle,256,"%s/%s",style,lmp->suffix);
std::string estyle = style + "/" + lmp->suffix;
if (improper_map->find(estyle) != improper_map->end()) {
ImproperCreator improper_creator = (*improper_map)[estyle];
return improper_creator(lmp);
@ -616,8 +606,7 @@ Improper *Force::new_improper(const char *style, int trysuffix, int &sflag)
if (lmp->suffix2) {
sflag = 2;
char estyle[256];
snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
std::string estyle = style + "/" + lmp->suffix2;
if (improper_map->find(estyle) != improper_map->end()) {
ImproperCreator improper_creator = (*improper_map)[estyle];
return improper_creator(lmp);
@ -626,7 +615,7 @@ Improper *Force::new_improper(const char *style, int trysuffix, int &sflag)
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
if (style == "none") return NULL;
if (improper_map->find(style) != improper_map->end()) {
ImproperCreator improper_creator = (*improper_map)[style];
return improper_creator(lmp);
@ -651,13 +640,13 @@ Improper *Force::improper_creator(LAMMPS *lmp)
return ptr to current improper class or hybrid sub-class if matches style
------------------------------------------------------------------------- */
Improper *Force::improper_match(const char *style)
Improper *Force::improper_match(const std::string &style)
{
if (strcmp(improper_style,style) == 0) return improper;
else if (strcmp(improper_style,"hybrid") == 0) {
if (style == improper_style) return improper;
else if (utils::strmatch(improper_style,"^hybrid")) {
ImproperHybrid *hybrid = (ImproperHybrid *) improper;
for (int i = 0; i < hybrid->nstyles; i++)
if (strcmp(hybrid->keywords[i],style) == 0) return hybrid->styles[i];
if (style == hybrid->keywords[i]) return hybrid->styles[i];
}
return NULL;
}
@ -666,7 +655,7 @@ Improper *Force::improper_match(const char *style)
new kspace style
------------------------------------------------------------------------- */
void Force::create_kspace(const char *style, int trysuffix)
void Force::create_kspace(const std::string &style, int trysuffix)
{
delete [] kspace_style;
if (kspace) delete kspace;
@ -684,13 +673,12 @@ void Force::create_kspace(const char *style, int trysuffix)
generate a kspace class
------------------------------------------------------------------------- */
KSpace *Force::new_kspace(const char *style, int trysuffix, int &sflag)
KSpace *Force::new_kspace(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
sflag = 1;
char estyle[256];
snprintf(estyle,256,"%s/%s",style,lmp->suffix);
std::string estyle = style + "/" + lmp->suffix;
if (kspace_map->find(estyle) != kspace_map->end()) {
KSpaceCreator kspace_creator = (*kspace_map)[estyle];
return kspace_creator(lmp);
@ -699,8 +687,7 @@ KSpace *Force::new_kspace(const char *style, int trysuffix, int &sflag)
if (lmp->suffix2) {
sflag = 1;
char estyle[256];
snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
std::string estyle = style + "/" + lmp->suffix2;
if (kspace_map->find(estyle) != kspace_map->end()) {
KSpaceCreator kspace_creator = (*kspace_map)[estyle];
return kspace_creator(lmp);
@ -709,7 +696,7 @@ KSpace *Force::new_kspace(const char *style, int trysuffix, int &sflag)
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
if (style == "none") return NULL;
if (kspace_map->find(style) != kspace_map->end()) {
KSpaceCreator kspace_creator = (*kspace_map)[style];
return kspace_creator(lmp);
@ -737,9 +724,9 @@ KSpace *Force::kspace_creator(LAMMPS *lmp)
return NULL if no match
------------------------------------------------------------------------- */
KSpace *Force::kspace_match(const char *word, int exact)
KSpace *Force::kspace_match(const std::string &word, int exact)
{
if (exact && strcmp(kspace_style,word) == 0) return kspace;
if (exact && (word == kspace_style)) return kspace;
else if (!exact && utils::strmatch(kspace_style,word)) return kspace;
return NULL;
}
@ -750,20 +737,15 @@ KSpace *Force::kspace_match(const char *word, int exact)
if sflag = 1/2, append suffix or suffix2 to style
------------------------------------------------------------------------- */
void Force::store_style(char *&str, const char *style, int sflag)
void Force::store_style(char *&str, const std::string &style, int sflag)
{
if (sflag) {
char estyle[256];
if (sflag == 1) snprintf(estyle,256,"%s/%s",style,lmp->suffix);
else snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
int n = strlen(estyle) + 1;
str = new char[n];
strcpy(str,estyle);
} else {
int n = strlen(style) + 1;
str = new char[n];
strcpy(str,style);
}
std::string estyle = style;
if (sflag == 1) estyle += std::string("/") + lmp->suffix;
else if (sflag == 2) estyle += std::string("/") + lmp->suffix2;
str = new char[estyle.size()+1];
strcpy(str,estyle.c_str());
}
/* ----------------------------------------------------------------------

38
src/force.h
View File

@ -101,32 +101,32 @@ class Force : protected Pointers {
void init();
void setup();
void create_pair(const char *, int);
class Pair *new_pair(const char *, int, int &);
class Pair *pair_match(const char *, int, int nsub=0);
void create_pair(const std::string &, int);
class Pair *new_pair(const std::string &, int, int &);
class Pair *pair_match(const std::string &, int, int nsub=0);
char *pair_match_ptr(Pair *);
void create_bond(const char *, int);
class Bond *new_bond(const char *, int, int &);
class Bond *bond_match(const char *);
void create_bond(const std::string &, int);
class Bond *new_bond(const std::string &, int, int &);
class Bond *bond_match(const std::string &);
void create_angle(const char *, int);
class Angle *new_angle(const char *, int, int &);
class Angle *angle_match(const char *);
void create_angle(const std::string &, int);
class Angle *new_angle(const std::string &, int, int &);
class Angle *angle_match(const std::string &);
void create_dihedral(const char *, int);
class Dihedral *new_dihedral(const char *, int, int &);
class Dihedral *dihedral_match(const char *);
void create_dihedral(const std::string &, int);
class Dihedral *new_dihedral(const std::string &, int, int &);
class Dihedral *dihedral_match(const std::string &);
void create_improper(const char *, int);
class Improper *new_improper(const char *, int, int &);
class Improper *improper_match(const char *);
void create_improper(const std::string &, int);
class Improper *new_improper(const std::string &, int, int &);
class Improper *improper_match(const std::string &);
void create_kspace(const char *, int);
class KSpace *new_kspace(const char *, int, int &);
class KSpace *kspace_match(const char *, int);
void create_kspace(const std::string &, int);
class KSpace *new_kspace(const std::string &, int, int &);
class KSpace *kspace_match(const std::string &, int);
void store_style(char *&, const char *, int);
void store_style(char *&, const std::string &, int);
void set_special(int, char **);
void bounds(const char *, int, char *, int, int &, int &, int nmin=1);
void boundsbig(const char *, int, char *, bigint, bigint &, bigint &, bigint nmin=1);

3
src/imbalance.h
View File

@ -15,6 +15,7 @@
#define LMP_IMBALANCE_H
#include "pointers.h" // IWYU pragma: export
#include <string>
namespace LAMMPS_NS {
@ -30,7 +31,7 @@ class Imbalance : protected Pointers {
// compute and apply weight factors to local atom array (required)
virtual void compute(double *) = 0;
// print information about the state of this imbalance compute (required)
virtual void info(FILE *) = 0;
virtual std::string info() = 0;
// disallow default and copy constructor, assignment operator
// private:

13
src/imbalance_group.cpp
View File

@ -16,6 +16,8 @@
#include "force.h"
#include "group.h"
#include "error.h"
#include <string>
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -75,14 +77,17 @@ void ImbalanceGroup::compute(double *weight)
/* -------------------------------------------------------------------- */
void ImbalanceGroup::info(FILE *fp)
std::string ImbalanceGroup::info()
{
std::string mesg = "";
if (num > 0) {
const char * const * const names = group->names;
fprintf(fp," group weights:");
mesg += " group weights:";
for (int i = 0; i < num; ++i)
fprintf(fp," %s=%g",names[id[i]],factor[i]);
fputs("\n",fp);
mesg += fmt::format(" {}={}",names[id[i]],factor[i]);
mesg += "\n";
}
return mesg;
}

6
src/imbalance_group.h
View File

@ -24,11 +24,11 @@ class ImbalanceGroup : public Imbalance {
virtual ~ImbalanceGroup();
// parse options, return number of arguments consumed
virtual int options(int, char **);
virtual int options(int, char **) override;
// compute and apply weight factors to local atom array
virtual void compute(double *);
virtual void compute(double *) override;
// print information about the state of this imbalance compute
virtual void info(FILE *);
virtual std::string info() override;
private:
int num; // number of groups with weights

5
src/imbalance_neigh.cpp
View File

@ -20,6 +20,7 @@
#include "neigh_request.h"
#include "neigh_list.h"
#include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -106,7 +107,7 @@ void ImbalanceNeigh::compute(double *weight)
/* -------------------------------------------------------------------- */
void ImbalanceNeigh::info(FILE *fp)
std::string ImbalanceNeigh::info()
{
fprintf(fp," neigh weight factor: %g\n",factor);
return fmt::format(" neighbor weight factor: {}\n",factor);
}

6
src/imbalance_neigh.h
View File

@ -25,11 +25,11 @@ class ImbalanceNeigh : public Imbalance {
public:
// parse options, return number of arguments consumed
virtual int options(int, char **);
virtual int options(int, char **) override;
// compute and apply weight factors to local atom array
virtual void compute(double *);
virtual void compute(double *) override;
// print information about the state of this imbalance compute
virtual void info(FILE *);
virtual std::string info() override;
private:
double factor; // weight factor for neighbor imbalance

5
src/imbalance_store.cpp
View File

@ -15,6 +15,7 @@
#include <cstring>
#include "atom.h"
#include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -62,7 +63,7 @@ void ImbalanceStore::compute(double *weight)
/* -------------------------------------------------------------------- */
void ImbalanceStore::info(FILE *fp)
std::string ImbalanceStore::info()
{
fprintf(fp," storing weight in atom property d_%s\n",name);
return fmt::format(" storing weight in atom property d_{}\n",name);
}

6
src/imbalance_store.h
View File

@ -25,11 +25,11 @@ class ImbalanceStore : public Imbalance {
public:
// parse options, return number of arguments consumed
virtual int options(int, char **);
virtual int options(int, char **) override;
// compute per-atom imbalance and apply to weight array
virtual void compute(double *);
virtual void compute(double *) override;
// print information about the state of this imbalance compute (required)
virtual void info(FILE *);
virtual std::string info() override;
private:
char *name; // property name

5
src/imbalance_time.cpp
View File

@ -17,6 +17,7 @@
#include "force.h"
#include "timer.h"
#include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -104,7 +105,7 @@ void ImbalanceTime::compute(double *weight)
/* -------------------------------------------------------------------- */
void ImbalanceTime::info(FILE *fp)
std::string ImbalanceTime::info()
{
fprintf(fp," time weight factor: %g\n",factor);
return fmt::format(" time weight factor: {}\n",factor);
}

8
src/imbalance_time.h
View File

@ -25,13 +25,13 @@ class ImbalanceTime : public Imbalance {
public:
// parse options, return number of arguments consumed
virtual int options(int, char **);
virtual int options(int, char **) override;
// reinitialize internal data
virtual void init(int);
virtual void init(int) override;
// compute and apply weight factors to local atom array
virtual void compute(double *);
virtual void compute(double *) override;
// print information about the state of this imbalance compute
virtual void info(FILE *);
virtual std::string info() override;
private:
double factor; // weight factor for time imbalance

5
src/imbalance_var.cpp
View File

@ -20,6 +20,7 @@
#include "variable.h"
#include "memory.h"
#include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -88,7 +89,7 @@ void ImbalanceVar::compute(double *weight)
/* -------------------------------------------------------------------- */
void ImbalanceVar::info(FILE *fp)
std::string ImbalanceVar::info()
{
fprintf(fp," weight variable: %s\n",name);
return fmt::format(" weight variable: {}\n",name);
}

8
src/imbalance_var.h
View File

@ -25,13 +25,13 @@ class ImbalanceVar : public Imbalance {
public:
// parse options. return number of arguments consumed.
virtual int options(int, char **);
virtual int options(int, char **) override;
// re-initialize internal data, e.g. variable ID
virtual void init(int);
virtual void init(int) override;
// compute per-atom imbalance and apply to weight array
virtual void compute(double *);
virtual void compute(double *) override;
// print information about the state of this imbalance compute (required)
virtual void info(FILE *);
virtual std::string info() override;
private:
char *name; // variable name

31
src/improper_deprecated.cpp
View File

@ -16,42 +16,37 @@
------------------------------------------------------------------------- */
#include "improper_deprecated.h"
#include <cstring>
#include <string>
#include "improper_hybrid.h"
#include "comm.h"
#include "force.h"
#include "error.h"
#include "utils.h"
using namespace LAMMPS_NS;
static void writemsg(LAMMPS *lmp, const char *msg, int abend=1)
{
if (lmp->comm->me == 0) {
if (lmp->screen) fputs(msg,lmp->screen);
if (lmp->logfile) fputs(msg,lmp->logfile);
}
if (abend)
lmp->error->all(FLERR,"This improper style is no longer available");
}
/* ---------------------------------------------------------------------- */
void ImproperDeprecated::settings(int, char **)
{
const char *my_style = force->improper_style;
std::string my_style = force->improper_style;
// hybrid substyles are created in ImproperHybrid::settings(), so when this is
// called, our style was just added at the end of the list of substyles
// hybrid substyles are created in ImproperHybrid::settings(),
// so when this is called, our style was just added at the end
// of the list of substyles
if (strncmp(my_style,"hybrid",6) == 0) {
if (utils::strmatch(my_style,"^hybrid")) {
ImproperHybrid *hybrid = (ImproperHybrid *)force->improper;
my_style = hybrid->keywords[hybrid->nstyles];
}
if (strcmp(my_style,"DEPRECATED") == 0) {
writemsg(lmp,"\nImproper style 'DEPRECATED' is a dummy style\n\n",0);
if (my_style == "DEPRECATED") {
if (lmp->comm->me == 0)
utils::logmesg(lmp,"\nImproper style 'DEPRECATED' is a dummy style\n\n");
return;
}
lmp->error->all(FLERR,"This improper style is no longer available");
}

145
src/info.cpp
View File

@ -49,6 +49,7 @@
#include "update.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
#ifdef _WIN32
#define PSAPI_VERSION 1
@ -267,27 +268,24 @@ void Info::command(int narg, char **arg)
fprintf(out,"Printed on %s\n",ctime(&now));
if (flags & CONFIG) {
if (lmp->has_git_info) {
fprintf(out,"\nLAMMPS version: %s / %s\nGit info: %s / %s / %s\n\n",
universe->version, universe->num_ver,lmp->git_branch,
lmp->git_descriptor,lmp->git_commit);
} else {
fprintf(out,"\nLAMMPS version: %s / %s\n\n",
universe->version, universe->num_ver);
}
const char *infobuf = get_os_info();
fprintf(out,"OS information: %s\n\n",infobuf);
delete[] infobuf;
fmt::print(out,"\nLAMMPS version: {} / {}\n",
universe->version, universe->num_ver);
fprintf(out,"sizeof(smallint): %3d-bit\n",(int)sizeof(smallint)*8);
fprintf(out,"sizeof(imageint): %3d-bit\n",(int)sizeof(imageint)*8);
fprintf(out,"sizeof(tagint): %3d-bit\n",(int)sizeof(tagint)*8);
fprintf(out,"sizeof(bigint): %3d-bit\n",(int)sizeof(bigint)*8);
if (lmp->has_git_info)
fmt::print(out,"Git info: {} / {} / {}\n",
lmp->git_branch, lmp->git_descriptor,lmp->git_commit);
infobuf = get_compiler_info();
fprintf(out,"\nCompiler: %s with %s\n",infobuf,get_openmp_info());
delete[] infobuf;
fprintf(out,"C++ standard: %s\n",get_cxx_info());
fmt::print(out,"\nOS information: {}\n\n",get_os_info());
fmt::print(out,"sizeof(smallint): {}-bit\n"
"sizeof(imageint): {}-bit\n"
"sizeof(tagint): {}-bit\n"
"sizeof(bigint): {}-bit\n",
sizeof(smallint)*8, sizeof(imageint)*8,
sizeof(tagint)*8, sizeof(bigint)*8);
fmt::print(out,"\nCompiler: {} with {}\nC++ standard: {}\n",
get_compiler_info(),get_openmp_info(),get_cxx_info());
fputs("\nActive compile time flags:\n\n",out);
if (has_gzip_support()) fputs("-DLAMMPS_GZIP\n",out);
@ -361,21 +359,21 @@ void Info::command(int narg, char **arg)
if (flags & COMM) {
int major,minor;
const char *version = get_mpi_info(major,minor);
string version = get_mpi_info(major,minor);
fprintf(out,"\nCommunication information:\n");
fprintf(out,"MPI library level: MPI v%d.%d\n",major,minor);
fprintf(out,"MPI version: %s\n",version);
fprintf(out,"Comm style = %s, Comm layout = %s\n",
commstyles[comm->style], commlayout[comm->layout]);
fprintf(out,"Communicate velocities for ghost atoms = %s\n",
comm->ghost_velocity ? "yes" : "no");
fmt::print(out,"\nCommunication information:\n"
"MPI library level: MPI v{}.{}\n"
"MPI version: {}\n",major,minor,version);
if (comm->mode == 0) {
fprintf(out,"Communication mode = single\n");
fprintf(out,"Communication cutoff = %g\n",
comm->get_comm_cutoff());
}
fmt::print(out,"Comm style = {}, Comm layout = {}\n"
"Communicate velocities for ghost atoms = {}\n",
commstyles[comm->style], commlayout[comm->layout],
comm->ghost_velocity ? "yes" : "no");
if (comm->mode == 0)
fmt::print(out,"Communication mode = single\n"
"Communication cutoff = {}\n",
comm->get_comm_cutoff());
if (comm->mode == 1) {
fprintf(out,"Communication mode = multi\n");
@ -395,7 +393,7 @@ void Info::command(int narg, char **arg)
if (flags & SYSTEM) {
fprintf(out,"\nSystem information:\n");
fprintf(out,"Units = %s\n",update->unit_style);
fprintf(out,"Units = %s\n", update->unit_style);
fprintf(out,"Atom style = %s\n", atom->atom_style);
fprintf(out,"Atom map = %s\n", mapstyles[atom->map_style]);
if (atom->molecular > 0) {
@ -987,7 +985,7 @@ bool Info::has_style(const string & category, const string & name)
return false;
}
vector<std::string> Info::get_available_styles(const string & category)
vector<string> Info::get_available_styles(const string & category)
{
if ( category == "atom" ) {
return get_style_names(atom->avec_map);
@ -1153,9 +1151,9 @@ bool Info::has_package(const char * package_name) {
/* ---------------------------------------------------------------------- */
#define _INFOBUF_SIZE 256
char *Info::get_os_info()
string Info::get_os_info()
{
char *buf = new char[_INFOBUF_SIZE];
string buf;
#if defined(_WIN32)
DWORD fullversion,majorv,minorv,buildv=0;
@ -1166,92 +1164,91 @@ char *Info::get_os_info()
if (fullversion < 0x80000000)
buildv = (DWORD) (HIWORD(fullversion));
buf = fmt::format("Windows {}.{} ({}) on ",majorv,minorv,buildv);
SYSTEM_INFO si;
GetSystemInfo(&si);
const char *machine;
switch (si.wProcessorArchitecture) {
case PROCESSOR_ARCHITECTURE_AMD64:
machine = (const char *) "x86_64";
buf += "x86_64";
break;
case PROCESSOR_ARCHITECTURE_ARM:
machine = (const char *) "arm";
buf += "arm";
break;
case PROCESSOR_ARCHITECTURE_IA64:
machine = (const char *) "ia64";
buf += "ia64";
break;
case PROCESSOR_ARCHITECTURE_INTEL:
machine = (const char *) "i386";
buf += "i386";
break;
default:
machine = (const char *) "(unknown)";
buf += "(unknown)";
}
snprintf(buf,_INFOBUF_SIZE,"Windows %d.%d (%d) on %s",
majorv,minorv,buildv,machine);
#else
struct utsname ut;
uname(&ut);
snprintf(buf,_INFOBUF_SIZE,"%s %s on %s",
ut.sysname, ut.release, ut.machine);
buf = fmt::format("{} {} on {}", ut.sysname, ut.release, ut.machine);
#endif
return buf;
}
char *Info::get_compiler_info()
string Info::get_compiler_info()
{
char *buf = new char[_INFOBUF_SIZE];
string buf;
#if __clang__
snprintf(buf,_INFOBUF_SIZE,"Clang C++ %s", __VERSION__);
buf = fmt::format("Clang C++ {}", __VERSION__);
#elif __INTEL_COMPILER
double version = static_cast<double>(__INTEL_COMPILER)*0.01;
snprintf(buf,_INFOBUF_SIZE,"Intel C++ %5.2f.%d / %s", version, __INTEL_COMPILER_UPDATE, __VERSION__);
buf = fmt::format("Intel C++ {:.2f}.{} / {}", version,
__INTEL_COMPILER_UPDATE, __VERSION__);
#elif __GNUC__
snprintf(buf,_INFOBUF_SIZE,"GNU C++ %s", __VERSION__);
buf = fmt::format("GNU C++ {}", __VERSION__);
#else
snprintf(buf,_INFOBUF_SIZE,"(Unknown)");
buf = "(Unknown)";
#endif
return buf;
}
const char *Info::get_openmp_info()
string Info::get_openmp_info()
{
#if !defined(_OPENMP)
return (const char *)"OpenMP not enabled";
return "OpenMP not enabled";
#else
// Supported OpenMP version corresponds to the release date of the
// specifications as posted at https://www.openmp.org/specifications/
#if _OPENMP > 201811
return (const char *)"OpenMP newer than version 5.0";
return "OpenMP newer than version 5.0";
#elif _OPENMP == 201811
return (const char *)"OpenMP 5.0";
return "OpenMP 5.0";
#elif _OPENMP == 201611
return (const char *)"OpenMP 5.0 preview 1";
return "OpenMP 5.0 preview 1";
#elif _OPENMP == 201511
return (const char *)"OpenMP 4.5";
return "OpenMP 4.5";
#elif _OPENMP == 201307
return (const char *)"OpenMP 4.0";
return "OpenMP 4.0";
#elif _OPENMP == 201107
return (const char *)"OpenMP 3.1";
return "OpenMP 3.1";
#elif _OPENMP == 200805
return (const char *)"OpenMP 3.0";
return "OpenMP 3.0";
#elif _OPENMP == 200505
return (const char *)"OpenMP 2.5";
return "OpenMP 2.5";
#elif _OPENMP == 200203
return (const char *)"OpenMP 2.0";
return "OpenMP 2.0";
#else
return (const char *)"unknown OpenMP version";
return "unknown OpenMP version";
#endif
#endif
}
const char *Info::get_mpi_info(int &major, int &minor)
string Info::get_mpi_info(int &major, int &minor)
{
int len;
#if (defined(MPI_VERSION) && (MPI_VERSION > 2)) || defined(MPI_STUBS)
#if (defined(MPI_VERSION) && (MPI_VERSION > 2)) || defined(MPI_STUBS)
static char version[MPI_MAX_LIBRARY_VERSION_STRING];
MPI_Get_library_version(version,&len);
#else
@ -1264,23 +1261,23 @@ const char *Info::get_mpi_info(int &major, int &minor)
char *ptr = strchr(version+80,'\n');
if (ptr) *ptr = '\0';
}
return version;
return string(version);
}
const char *Info::get_cxx_info()
string Info::get_cxx_info()
{
#if __cplusplus > 201703L
return (const char *)"newer than C++17";
return "newer than C++17";
#elif __cplusplus == 201703L
return (const char *)"C++17";
return "C++17";
#elif __cplusplus == 201402L
return (const char *)"C++14";
return "C++14";
#elif __cplusplus == 201103L
return (const char *)"C++11";
return "C++11";
#elif __cplusplus == 199711L
return (const char *)"C++98";
return "C++98";
#else
return (const char *)"unknown";
return "unknown";
#endif
}

10
src/info.h
View File

@ -45,11 +45,11 @@ class Info : protected Pointers {
static bool has_exceptions();
static bool has_package(const char * package_name);
static char *get_os_info();
static char *get_compiler_info();
static const char *get_openmp_info();
static const char *get_mpi_info(int &, int &);
static const char *get_cxx_info();
static std::string get_os_info();
static std::string get_compiler_info();
static std::string get_openmp_info();
static std::string get_mpi_info(int &, int &);
static std::string get_cxx_info();
char **get_variable_names(int &num);

24
src/kspace_deprecated.cpp
View File

@ -16,33 +16,27 @@
------------------------------------------------------------------------- */
#include "kspace_deprecated.h"
#include <cstring>
#include <string>
#include "comm.h"
#include "force.h"
#include "error.h"
#include "utils.h"
using namespace LAMMPS_NS;
static void writemsg(LAMMPS *lmp, const char *msg, int abend=1)
{
if (lmp->comm->me == 0) {
if (lmp->screen) fputs(msg,lmp->screen);
if (lmp->logfile) fputs(msg,lmp->logfile);
}
if (abend)
lmp->error->all(FLERR,"This kspace style is no longer available");
}
/* ---------------------------------------------------------------------- */
void KSpaceDeprecated::settings(int, char **)
{
const char *my_style = force->kspace_style;
if (strcmp(my_style,"DEPRECATED") == 0) {
writemsg(lmp,"\nKSpace style 'DEPRECATED' is a dummy style\n\n",0);
std::string my_style = force->kspace_style;
if (my_style == "DEPRECATED") {
if (lmp->comm->me == 0)
utils::logmesg(lmp,"\nKSpace style 'DEPRECATED' is a dummy style\n\n");
return;
}
lmp->error->all(FLERR,"This kspace style is no longer available");
}

25
src/lammps.cpp
View File

@ -1252,18 +1252,15 @@ void LAMMPS::print_config(FILE *fp)
const char *pkg;
int ncword, ncline = 0;
const char *infobuf = Info::get_os_info();
fprintf(fp,"OS: %s\n\n",infobuf);
delete[] infobuf;
fmt::print(fp,"OS: {}\n\n",Info::get_os_info());
infobuf = Info::get_compiler_info();
fprintf(fp,"Compiler: %s with %s\n",infobuf,Info::get_openmp_info());
delete[] infobuf;
fprintf(fp,"C++ standard: %s\n",Info::get_cxx_info());
fmt::print(fp,"Compiler: {} with {}\nC++ standard: {}\n",
Info::get_compiler_info(),Info::get_openmp_info(),
Info::get_cxx_info());
int major,minor;
infobuf = Info::get_mpi_info(major,minor);
fprintf(fp,"MPI v%d.%d: %s\n\n",major,minor,infobuf);
std::string infobuf = Info::get_mpi_info(major,minor);
fmt::print(fp,"MPI v{}.{}: {}\n\n",major,minor,infobuf);
fputs("Active compile time flags:\n\n",fp);
if (Info::has_gzip_support()) fputs("-DLAMMPS_GZIP\n",fp);
@ -1278,11 +1275,13 @@ void LAMMPS::print_config(FILE *fp)
#else // defined(LAMMPS_SMALLSMALL)
fputs("-DLAMMPS_SMALLSMALL\n",fp);
#endif
fprintf(fp,"\nsizeof(smallint): %3d-bit\n",(int)sizeof(smallint)*8);
fprintf(fp,"sizeof(imageint): %3d-bit\n",(int)sizeof(imageint)*8);
fprintf(fp,"sizeof(tagint): %3d-bit\n",(int)sizeof(tagint)*8);
fprintf(fp,"sizeof(bigint): %3d-bit\n",(int)sizeof(bigint)*8);
fmt::print(fp,"sizeof(smallint): {}-bit\n"
"sizeof(imageint): {}-bit\n"
"sizeof(tagint): {}-bit\n"
"sizeof(bigint): {}-bit\n",
sizeof(smallint)*8, sizeof(imageint)*8,
sizeof(tagint)*8, sizeof(bigint)*8);
fputs("\nInstalled packages:\n\n",fp);
for (int i = 0; NULL != (pkg = installed_packages[i]); ++i) {

6
src/min.cpp
View File

@ -45,6 +45,7 @@
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace MathConst;
@ -212,9 +213,8 @@ void Min::setup(int flag)
fprintf(screen,"Setting up %s style minimization ...\n",
update->minimize_style);
if (flag) {
fprintf(screen," Unit style : %s\n", update->unit_style);
fprintf(screen," Current step : " BIGINT_FORMAT "\n",
update->ntimestep);
fmt::print(screen," Unit style : {}\n", update->unit_style);
fmt::print(screen," Current step : {}\n", update->ntimestep);
timer->print_timeout(screen);
}
}

4
src/mpiio.h
View File

@ -38,8 +38,8 @@ class RestartMPIIO {
RestartMPIIO(class LAMMPS *) {mpiio_exists = 0;}
~RestartMPIIO() {}
void openForRead(char *) {}
void openForWrite(char *) {}
void openForRead(const char *) {}
void openForWrite(const char *) {}
void write(MPI_Offset,int,double *) {}
void read(MPI_Offset,long,double *) {}
void close() {}

25
src/output.cpp
View File

@ -14,6 +14,7 @@
#include "output.h"
#include <mpi.h>
#include <cstring>
#include <string>
#include "style_dump.h"
#include "atom.h"
#include "neighbor.h"
@ -31,6 +32,7 @@
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -331,13 +333,14 @@ void Output::write(bigint ntimestep)
if (next_restart == ntimestep) {
if (next_restart_single == ntimestep) {
char *file = new char[strlen(restart1) + 16];
char *ptr = strchr(restart1,'*');
*ptr = '\0';
sprintf(file,"%s" BIGINT_FORMAT "%s",restart1,ntimestep,ptr+1);
*ptr = '*';
std::string file = restart1;
std::size_t found = file.find("*");
if (found != std::string::npos)
file.replace(found,1,fmt::format("{}",update->ntimestep));
if (last_restart != ntimestep) restart->write(file);
delete [] file;
if (restart_every_single) next_restart_single += restart_every_single;
else {
modify->clearstep_compute();
@ -419,13 +422,11 @@ void Output::write_dump(bigint ntimestep)
void Output::write_restart(bigint ntimestep)
{
if (restart_flag_single) {
char *file = new char[strlen(restart1) + 16];
char *ptr = strchr(restart1,'*');
*ptr = '\0';
sprintf(file,"%s" BIGINT_FORMAT "%s",restart1,ntimestep,ptr+1);
*ptr = '*';
std::string file = restart1;
std::size_t found = file.find("*");
if (found != std::string::npos)
file.replace(found,1,fmt::format("{}",update->ntimestep));
restart->write(file);
delete [] file;
}
if (restart_flag_double) {

33
src/pair_deprecated.cpp
View File

@ -16,45 +16,40 @@
------------------------------------------------------------------------- */
#include "pair_deprecated.h"
#include <cstring>
#include <string>
#include "pair_hybrid.h"
#include "comm.h"
#include "force.h"
#include "error.h"
#include "utils.h"
using namespace LAMMPS_NS;
static void writemsg(LAMMPS *lmp, const char *msg, int abend=1)
{
if (lmp->comm->me == 0) {
if (lmp->screen) fputs(msg,lmp->screen);
if (lmp->logfile) fputs(msg,lmp->logfile);
}
if (abend)
lmp->error->all(FLERR,"This pair style is no longer available");
}
/* ---------------------------------------------------------------------- */
void PairDeprecated::settings(int, char **)
{
const char *my_style = force->pair_style;
std::string my_style = force->pair_style;
// hybrid substyles are created in PairHybrid::settings(), so when this is
// called, our style was just added at the end of the list of substyles
if (strncmp(my_style,"hybrid",6) == 0) {
if (utils::strmatch(my_style,"^hybrid")) {
PairHybrid *hybrid = (PairHybrid *)force->pair;
my_style = hybrid->keywords[hybrid->nstyles];
}
if (strcmp(my_style,"reax") == 0) {
writemsg(lmp,"\nPair style 'reax' has been removed from LAMMPS "
"after the 12 December 2018 version\n\n",1);
if (my_style == "DEPRECATED") {
if (lmp->comm->me == 0)
utils::logmesg(lmp,"\nPair style 'DEPRECATED' is a dummy style\n\n");
return;
}
if (strcmp(my_style,"DEPRECATED") == 0) {
writemsg(lmp,"\nPair style 'DEPRECATED' is a dummy style\n\n",0);
if (my_style == "reax") {
if (lmp->comm->me == 0)
utils::logmesg(lmp,"\nPair style 'reax' has been removed from LAMMPS "
"after the 12 December 2018 version\n\n");
}
lmp->error->all(FLERR,"This pair style is no longer available");
}

168
src/read_data.cpp
View File

@ -814,36 +814,18 @@ void ReadData::command(int narg, char **arg)
}
if (me == 0) {
if (atom->nbonds) {
if (screen)
fprintf(screen," " BIGINT_FORMAT " template bonds\n",atom->nbonds);
if (logfile)
fprintf(logfile," " BIGINT_FORMAT " template bonds\n",atom->nbonds);
}
if (atom->nangles) {
if (screen)
fprintf(screen," " BIGINT_FORMAT " template angles\n",
atom->nangles);
if (logfile)
fprintf(logfile," " BIGINT_FORMAT " template angles\n",
atom->nangles);
}
if (atom->ndihedrals) {
if (screen)
fprintf(screen," " BIGINT_FORMAT " template dihedrals\n",
atom->nbonds);
if (logfile)
fprintf(logfile," " BIGINT_FORMAT " template bonds\n",
atom->ndihedrals);
}
if (atom->nimpropers) {
if (screen)
fprintf(screen," " BIGINT_FORMAT " template impropers\n",
atom->nimpropers);
if (logfile)
fprintf(logfile," " BIGINT_FORMAT " template impropers\n",
atom->nimpropers);
}
std::string mesg;
if (atom->nbonds)
mesg += fmt::format(" {} template bonds\n",atom->nbonds);
if (atom->nangles)
mesg += fmt::format(" {} template angles\n",atom->nangles);
if (atom->ndihedrals)
mesg += fmt::format(" {} template dihedrals\n",atom->ndihedrals);
if (atom->nimpropers)
mesg += fmt::format(" {} template impropers\n",atom->nimpropers);
utils::logmesg(lmp,mesg);
}
}
@ -913,14 +895,10 @@ void ReadData::command(int narg, char **arg)
// total time
MPI_Barrier(world);
double time2 = MPI_Wtime();
if (comm->me == 0) {
if (screen)
fprintf(screen," read_data CPU = %g secs\n",time2-time1);
if (logfile)
fprintf(logfile," read_data CPU = %g secs\n",time2-time1);
}
if (comm->me == 0)
utils::logmesg(lmp,fmt::format(" read_data CPU = {:.3f} secs\n",
MPI_Wtime()-time1));
}
/* ----------------------------------------------------------------------
@ -1224,10 +1202,7 @@ void ReadData::atoms()
{
int nchunk,eof;
if (me == 0) {
if (screen) fprintf(screen," reading atoms ...\n");
if (logfile) fprintf(logfile," reading atoms ...\n");
}
if (me == 0) utils::logmesg(lmp," reading atoms ...\n");
bigint nread = 0;
@ -1246,10 +1221,7 @@ void ReadData::atoms()
MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
bigint nassign = sum - (atom->natoms - natoms);
if (me == 0) {
if (screen) fprintf(screen," " BIGINT_FORMAT " atoms\n",nassign);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " atoms\n",nassign);
}
if (me == 0) utils::logmesg(lmp,fmt::format(" {} atoms\n",nassign));
if (sum != atom->natoms)
error->all(FLERR,"Did not assign all atoms correctly");
@ -1279,10 +1251,7 @@ void ReadData::velocities()
{
int nchunk,eof;
if (me == 0) {
if (screen) fprintf(screen," reading velocities ...\n");
if (logfile) fprintf(logfile," reading velocities ...\n");
}
if (me == 0) utils::logmesg(lmp," reading velocities ...\n");
int mapflag = 0;
if (atom->map_style == 0) {
@ -1306,10 +1275,7 @@ void ReadData::velocities()
atom->map_style = 0;
}
if (me == 0) {
if (screen) fprintf(screen," " BIGINT_FORMAT " velocities\n",natoms);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " velocities\n",natoms);
}
if (me == 0) utils::logmesg(lmp,fmt::format(" {} velocities\n",natoms));
}
/* ----------------------------------------------------------------------
@ -1321,13 +1287,8 @@ void ReadData::bonds(int firstpass)
int nchunk,eof;
if (me == 0) {
if (firstpass) {
if (screen) fprintf(screen," scanning bonds ...\n");
if (logfile) fprintf(logfile," scanning bonds ...\n");
} else {
if (screen) fprintf(screen," reading bonds ...\n");
if (logfile) fprintf(logfile," reading bonds ...\n");
}
if (firstpass) utils::logmesg(lmp," scanning bonds ...\n");
else utils::logmesg(lmp," reading bonds ...\n");
}
// allocate count if firstpass
@ -1362,10 +1323,8 @@ void ReadData::bonds(int firstpass)
MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
if (addflag == NONE) maxall += atom->extra_bond_per_atom;
if (me == 0) {
if (screen) fprintf(screen," %d = max bonds/atom\n",maxall);
if (logfile) fprintf(logfile," %d = max bonds/atom\n",maxall);
}
if (me == 0)
utils::logmesg(lmp,fmt::format(" {} = max bonds/atom\n",maxall));
if (addflag != NONE) {
if (maxall > atom->bond_per_atom)
@ -1386,10 +1345,8 @@ void ReadData::bonds(int firstpass)
int factor = 1;
if (!force->newton_bond) factor = 2;
if (me == 0) {
if (screen) fprintf(screen," " BIGINT_FORMAT " bonds\n",sum/factor);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " bonds\n",sum/factor);
}
if (me == 0)
utils::logmesg(lmp,fmt::format(" {} bonds\n",sum/factor));
if (sum != factor*nbonds)
error->all(FLERR,"Bonds assigned incorrectly");
@ -1404,13 +1361,8 @@ void ReadData::angles(int firstpass)
int nchunk,eof;
if (me == 0) {
if (firstpass) {
if (screen) fprintf(screen," scanning angles ...\n");
if (logfile) fprintf(logfile," scanning angles ...\n");
} else {
if (screen) fprintf(screen," reading angles ...\n");
if (logfile) fprintf(logfile," reading angles ...\n");
}
if (firstpass) utils::logmesg(lmp," scanning angles ...\n");
else utils::logmesg(lmp," reading angles ...\n");
}
// allocate count if firstpass
@ -1445,10 +1397,8 @@ void ReadData::angles(int firstpass)
MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
if (addflag == NONE) maxall += atom->extra_angle_per_atom;
if (me == 0) {
if (screen) fprintf(screen," %d = max angles/atom\n",maxall);
if (logfile) fprintf(logfile," %d = max angles/atom\n",maxall);
}
if (me == 0)
utils::logmesg(lmp,fmt::format(" {} = max angles/atom\n",maxall));
if (addflag != NONE) {
if (maxall > atom->angle_per_atom)
@ -1469,10 +1419,8 @@ void ReadData::angles(int firstpass)
int factor = 1;
if (!force->newton_bond) factor = 3;
if (me == 0) {
if (screen) fprintf(screen," " BIGINT_FORMAT " angles\n",sum/factor);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " angles\n",sum/factor);
}
if (me == 0)
utils::logmesg(lmp,fmt::format(" {} angles\n",sum/factor));
if (sum != factor*nangles)
error->all(FLERR,"Angles assigned incorrectly");
@ -1487,13 +1435,8 @@ void ReadData::dihedrals(int firstpass)
int nchunk,eof;
if (me == 0) {
if (firstpass) {
if (screen) fprintf(screen," scanning dihedrals ...\n");
if (logfile) fprintf(logfile," scanning dihedrals ...\n");
} else {
if (screen) fprintf(screen," reading dihedrals ...\n");
if (logfile) fprintf(logfile," reading dihedrals ...\n");
}
if (firstpass) utils::logmesg(lmp," scanning dihedrals ...\n");
else utils::logmesg(lmp," reading dihedrals ...\n");
}
// allocate count if firstpass
@ -1528,10 +1471,8 @@ void ReadData::dihedrals(int firstpass)
MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
if (addflag == NONE) maxall += atom->extra_dihedral_per_atom;
if (me == 0) {
if (screen) fprintf(screen," %d = max dihedrals/atom\n",maxall);
if (logfile) fprintf(logfile," %d = max dihedrals/atom\n",maxall);
}
if (me == 0)
utils::logmesg(lmp,fmt::format(" {} = max dihedrals/atom\n",maxall));
if (addflag != NONE) {
if (maxall > atom->dihedral_per_atom)
@ -1552,10 +1493,8 @@ void ReadData::dihedrals(int firstpass)
int factor = 1;
if (!force->newton_bond) factor = 4;
if (me == 0) {
if (screen) fprintf(screen," " BIGINT_FORMAT " dihedrals\n",sum/factor);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " dihedrals\n",sum/factor);
}
if (me == 0)
utils::logmesg(lmp,fmt::format(" {} dihedrals\n",sum/factor));
if (sum != factor*ndihedrals)
error->all(FLERR,"Dihedrals assigned incorrectly");
@ -1570,13 +1509,8 @@ void ReadData::impropers(int firstpass)
int nchunk,eof;
if (me == 0) {
if (firstpass) {
if (screen) fprintf(screen," scanning impropers ...\n");
if (logfile) fprintf(logfile," scanning impropers ...\n");
} else {
if (screen) fprintf(screen," reading impropers ...\n");
if (logfile) fprintf(logfile," reading impropers ...\n");
}
if (firstpass) utils::logmesg(lmp," scanning impropers ...\n");
else utils::logmesg(lmp," reading impropers ...\n");
}
// allocate count if firstpass
@ -1611,10 +1545,8 @@ void ReadData::impropers(int firstpass)
MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
if (addflag == NONE) maxall += atom->extra_improper_per_atom;
if (me == 0) {
if (screen) fprintf(screen," %d = max impropers/atom\n",maxall);
if (logfile) fprintf(logfile," %d = max impropers/atom\n",maxall);
}
if (me == 0)
utils::logmesg(lmp,fmt::format(" {} = max impropers/atom\n",maxall));
if (addflag != NONE) {
if (maxall > atom->improper_per_atom)
@ -1635,10 +1567,8 @@ void ReadData::impropers(int firstpass)
int factor = 1;
if (!force->newton_bond) factor = 4;
if (me == 0) {
if (screen) fprintf(screen," " BIGINT_FORMAT " impropers\n",sum/factor);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " impropers\n",sum/factor);
}
if (me == 0)
utils::logmesg(lmp,fmt::format(" {} impropers\n",sum/factor));
if (sum != factor*nimpropers)
error->all(FLERR,"Impropers assigned incorrectly");
@ -1676,10 +1606,8 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
atom->map_style = 0;
}
if (me == 0) {
if (screen) fprintf(screen," " BIGINT_FORMAT " %s\n",natoms,type);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " %s\n",natoms,type);
}
if (me == 0)
utils::logmesg(lmp,fmt::format(" {} {}\n",natoms,type));
}
/* ----------------------------------------------------------------------
@ -1782,10 +1710,8 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
atom->map_style = 0;
}
if (me == 0 && firstpass) {
if (screen) fprintf(screen," " BIGINT_FORMAT " bodies\n",natoms);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " bodies\n",natoms);
}
if (me == 0 && firstpass)
utils::logmesg(lmp,fmt::format(" {} bodies\n",natoms));
}
/* ---------------------------------------------------------------------- */

29
src/read_dump.cpp
View File

@ -35,6 +35,7 @@
#include "error.h"
#include "memory.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -165,26 +166,14 @@ void ReadDump::command(int narg, char **arg)
domain->print_box(" ");
if (me == 0) {
if (screen) {
fprintf(screen," " BIGINT_FORMAT " atoms before read\n",natoms_prev);
fprintf(screen," " BIGINT_FORMAT " atoms in snapshot\n",nsnap_all);
fprintf(screen," " BIGINT_FORMAT " atoms purged\n",npurge_all);
fprintf(screen," " BIGINT_FORMAT " atoms replaced\n",nreplace_all);
fprintf(screen," " BIGINT_FORMAT " atoms trimmed\n",ntrim_all);
fprintf(screen," " BIGINT_FORMAT " atoms added\n",nadd_all);
fprintf(screen," " BIGINT_FORMAT " atoms after read\n",atom->natoms);
}
if (logfile) {
fprintf(logfile," " BIGINT_FORMAT " atoms before read\n",natoms_prev);
fprintf(logfile," " BIGINT_FORMAT " atoms in snapshot\n",nsnap_all);
fprintf(logfile," " BIGINT_FORMAT " atoms purged\n",npurge_all);
fprintf(logfile," " BIGINT_FORMAT " atoms replaced\n",nreplace_all);
fprintf(logfile," " BIGINT_FORMAT " atoms trimmed\n",ntrim_all);
fprintf(logfile," " BIGINT_FORMAT " atoms added\n",nadd_all);
fprintf(logfile," " BIGINT_FORMAT " atoms after read\n",atom->natoms);
}
}
if (me == 0)
utils::logmesg(lmp, fmt::format(" {} atoms before read\n",natoms_prev)
+ fmt::format(" {} atoms in snapshot\n",nsnap_all)
+ fmt::format(" {} atoms purged\n",npurge_all)
+ fmt::format(" {} atoms replaced\n",nreplace_all)
+ fmt::format(" {} atoms trimmed\n",ntrim_all)
+ fmt::format(" {} atoms added\n",nadd_all)
+ fmt::format(" {} atoms after read\n",atom->natoms));
}
/* ---------------------------------------------------------------------- */

21
src/region_deprecated.cpp
View File

@ -12,29 +12,24 @@
------------------------------------------------------------------------- */
#include "region_deprecated.h"
#include <cstring>
#include <string>
#include "comm.h"
#include "error.h"
#include "utils.h"
using namespace LAMMPS_NS;
static void writemsg(LAMMPS *lmp, const char *msg, int abend=1)
{
if (lmp->comm->me == 0) {
if (lmp->screen) fputs(msg,lmp->screen);
if (lmp->logfile) fputs(msg,lmp->logfile);
}
if (abend)
lmp->error->all(FLERR,"This region style is no longer available");
}
/* ---------------------------------------------------------------------- */
RegionDeprecated::RegionDeprecated(LAMMPS *lmp, int narg, char **arg) :
Region(lmp, narg, arg)
{
if (strcmp(style,"DEPRECATED") == 0) {
writemsg(lmp,"\nRegion style 'DEPRECATED' is a dummy style\n\n",0);
std::string my_style = style;
if (my_style == "DEPRECATED") {
if (lmp->comm->me == 0)
utils::logmesg(lmp,"\nRegion style 'DEPRECATED' is a dummy style\n\n");
return;
}
lmp->error->all(FLERR,"This region style is no longer available");
}

57
src/write_data.cpp
View File

@ -14,6 +14,7 @@
#include "write_data.h"
#include <mpi.h>
#include <cstring>
#include <string>
#include "atom.h"
#include "atom_vec.h"
#include "force.h"
@ -60,14 +61,10 @@ void WriteData::command(int narg, char **arg)
// if filename contains a "*", replace with current timestep
char *ptr;
int n = strlen(arg[0]) + 16;
char *file = new char[n];
if ((ptr = strchr(arg[0],'*'))) {
*ptr = '\0';
sprintf(file,"%s" BIGINT_FORMAT "%s",arg[0],update->ntimestep,ptr+1);
} else strcpy(file,arg[0]);
std::string file = arg[0];
std::size_t found = file.find("*");
if (found != std::string::npos)
file.replace(found,1,fmt::format("{}",update->ntimestep));
// read optional args
// noinit is a hidden arg, only used by -r command-line switch
@ -126,9 +123,7 @@ void WriteData::command(int narg, char **arg)
if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
}
write(file);
delete [] file;
write(file.c_str());
}
/* ----------------------------------------------------------------------
@ -136,7 +131,7 @@ void WriteData::command(int narg, char **arg)
might later let it be directly called within run/minimize loop
------------------------------------------------------------------------- */
void WriteData::write(char *file)
void WriteData::write(const char *file)
{
// special case where reneighboring is not done in integrator
// on timestep data file is written (due to build_once being set)
@ -235,34 +230,26 @@ void WriteData::write(char *file)
void WriteData::header()
{
fprintf(fp,"LAMMPS data file via write_data, version %s, "
"timestep = " BIGINT_FORMAT "\n",
universe->version,update->ntimestep);
fmt::print(fp,"LAMMPS data file via write_data, version {}, "
"timestep = {}\n\n",universe->version,update->ntimestep);
fprintf(fp,"\n");
fprintf(fp,BIGINT_FORMAT " atoms\n",atom->natoms);
fprintf(fp,"%d atom types\n",atom->ntypes);
fmt::print(fp,"{} atoms\n{} atom types\n",atom->natoms,atom->ntypes);
// do not write molecular topology info for atom_style template
if (atom->molecular == 1) {
if (atom->nbonds || atom->nbondtypes) {
fprintf(fp,BIGINT_FORMAT " bonds\n",nbonds);
fprintf(fp,"%d bond types\n",atom->nbondtypes);
}
if (atom->nangles || atom->nangletypes) {
fprintf(fp,BIGINT_FORMAT " angles\n",nangles);
fprintf(fp,"%d angle types\n",atom->nangletypes);
}
if (atom->ndihedrals || atom->ndihedraltypes) {
fprintf(fp,BIGINT_FORMAT " dihedrals\n",ndihedrals);
fprintf(fp,"%d dihedral types\n",atom->ndihedraltypes);
}
if (atom->nimpropers || atom->nimpropertypes) {
fprintf(fp,BIGINT_FORMAT " impropers\n",nimpropers);
fprintf(fp,"%d improper types\n",atom->nimpropertypes);
}
if (atom->nbonds || atom->nbondtypes)
fmt::print(fp,"{} bonds\n{} bond types\n",
nbonds,atom->nbondtypes);
if (atom->nangles || atom->nangletypes)
fmt::print(fp,"{} angles\n{} angle types\n",
nangles,atom->nangletypes);
if (atom->ndihedrals || atom->ndihedraltypes)
fmt::print(fp,"{} dihedrals\n{} dihedral types\n",
ndihedrals,atom->ndihedraltypes);
if (atom->nimpropers || atom->nimpropertypes)
fmt::print(fp,"{} impropers\n{} improper types\n",
nimpropers,atom->nimpropertypes);
}
if (fixflag)

2
src/write_data.h
View File

@ -28,7 +28,7 @@ class WriteData : protected Pointers {
public:
WriteData(class LAMMPS *);
void command(int, char **);
void write(char *);
void write(const char *);
private:
int me,nprocs;

51
src/write_restart.cpp
View File

@ -14,6 +14,7 @@
#include "write_restart.h"
#include <mpi.h>
#include <cstring>
#include <string>
#include "atom.h"
#include "atom_vec.h"
#include "group.h"
@ -65,15 +66,10 @@ void WriteRestart::command(int narg, char **arg)
// if filename contains a "*", replace with current timestep
char *ptr;
int n = strlen(arg[0]) + 16;
char *file = new char[n];
if ((ptr = strchr(arg[0],'*'))) {
*ptr = '\0';
sprintf(file,"%s" BIGINT_FORMAT "%s",arg[0],update->ntimestep,ptr+1);
*ptr = '*'; // must restore arg[0] so it can be correctly parsed below
} else strcpy(file,arg[0]);
std::string file = arg[0];
std::size_t found = file.find("*");
if (found != std::string::npos)
file.replace(found,1,fmt::format("{}",update->ntimestep));
// check for multiproc output and an MPI-IO filename
@ -118,7 +114,6 @@ void WriteRestart::command(int narg, char **arg)
// write single restart file
write(file);
delete [] file;
}
/* ---------------------------------------------------------------------- */
@ -213,7 +208,7 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller,
file = final file name to write, except may contain a "%"
------------------------------------------------------------------------- */
void WriteRestart::write(char *file)
void WriteRestart::write(std::string file)
{
// special case where reneighboring is not done in integrator
// on timestep restart file is written (due to build_once being set)
@ -235,19 +230,13 @@ void WriteRestart::write(char *file)
// open single restart file or base file for multiproc case
if (me == 0) {
char *hfile;
if (multiproc) {
hfile = new char[strlen(file) + 16];
char *ptr = strchr(file,'%');
*ptr = '\0';
sprintf(hfile,"%s%s%s",file,"base",ptr+1);
*ptr = '%';
} else hfile = file;
fp = fopen(hfile,"wb");
std::string base = file;
if (multiproc) base.replace(base.find("%"),1,"base");
fp = fopen(base.c_str(),"wb");
if (fp == NULL)
error->one(FLERR, fmt::format("Cannot open restart file {}: {}",
hfile, utils::getsyserror()));
if (multiproc) delete [] hfile;
base, utils::getsyserror()));
}
// proc 0 writes magic string, endian flag, numeric version
@ -302,21 +291,19 @@ void WriteRestart::write(char *file)
fp = NULL;
}
char *multiname = new char[strlen(file) + 16];
char *ptr = strchr(file,'%');
*ptr = '\0';
sprintf(multiname,"%s%d%s",file,icluster,ptr+1);
*ptr = '%';
std::string multiname = file;
multiname.replace(multiname.find("%"),1,fmt::format("{}",icluster));
fp = fopen(multiname.c_str(),"wb");
if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open restart file {}",multiname).c_str());
if (filewriter) {
fp = fopen(multiname,"wb");
fp = fopen(multiname.c_str(),"wb");
if (fp == NULL)
error->one(FLERR, fmt::format("Cannot open restart file {}: {}",
multiname, utils::getsyserror()));
write_int(PROCSPERFILE,nclusterprocs);
}
delete [] multiname;
}
// pack my atom data into buf
@ -383,7 +370,7 @@ void WriteRestart::write(char *file)
fclose(fp);
fp = NULL;
}
mpiio->openForWrite(file);
mpiio->openForWrite(file.c_str());
mpiio->write(headerOffset,send_size,buf);
mpiio->close();
} else {
@ -433,7 +420,7 @@ void WriteRestart::write(char *file)
for (int ifix = 0; ifix < modify->nfix; ifix++)
if (modify->fix[ifix]->restart_file)
modify->fix[ifix]->write_restart_file(file);
modify->fix[ifix]->write_restart_file(file.c_str());
}
/* ----------------------------------------------------------------------

3
src/write_restart.h
View File

@ -21,6 +21,7 @@ CommandStyle(write_restart,WriteRestart)
#define LMP_WRITE_RESTART_H
#include "pointers.h"
#include <string>
namespace LAMMPS_NS {
@ -29,7 +30,7 @@ class WriteRestart : protected Pointers {
WriteRestart(class LAMMPS *);
void command(int, char **);
void multiproc_options(int, int, int, char **);
void write(char *);
void write(std::string);
private:
int me,nprocs;