Unverified Commit b5b71bbb authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

(re-)add example uses of {fmt}

parent 56cb761b

src/create_atoms.cpp

+9 −14
Original line number Diff line number Diff line
@@ -38,6 +38,10 @@ 
#include "error.h"

#include "memory.h"



#include <string>

#include "utils.h"

#include "fmt/format.h"



using namespace LAMMPS_NS;

using namespace MathConst;
@@ -581,20 +585,11 @@ void CreateAtoms::command(int narg, char **arg) 
  // print status



  MPI_Barrier(world);

  double time2 = MPI_Wtime();



  if (me == 0) {

    if (screen) {

      fprintf(screen,"Created " BIGINT_FORMAT " atoms\n",

              atom->natoms-natoms_previous);

      fprintf(screen,"  create_atoms CPU = %g secs\n",time2-time1);

    }

    if (logfile) {

      fprintf(logfile,"Created " BIGINT_FORMAT " atoms\n",

              atom->natoms-natoms_previous);

      fprintf(logfile,"  create_atoms CPU = %g secs\n",time2-time1);

    }

  }

  if (me == 0)

    utils::logmesg(lmp, fmt::format("Created {} atoms\n"

                        "  create_atoms CPU = {:<.3g} seconds\n",

                        atom->natoms - natoms_previous,

                        MPI_Wtime() - time1));

}



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

src/force.cpp

+16 −20
Original line number Diff line number Diff line
@@ -15,6 +15,7 @@ 
#include <cstdlib>

#include <cstring>

#include <cctype>

#include <string>

#include "style_bond.h"

#include "style_angle.h"

#include "style_dihedral.h"
@@ -34,6 +35,7 @@ 
#include "kspace.h"

#include "error.h"

#include "utils.h"

#include "fmt/format.h"



using namespace LAMMPS_NS;
@@ -945,10 +947,9 @@ double Force::numeric(const char *file, int line, char *str) 
    if (isdigit(str[i])) continue;

    if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue;

    if (str[i] == 'e' || str[i] == 'E') continue;

    char msg[256];

    snprintf(msg,256,"Expected floating point parameter instead of "

                    "'%s' in input script or data file",str);

    error->all(file,line,msg);

    std::string msg = fmt::format("Expected floating point parameter "

                    "instead of '{}' in input script or data file",str);

    error->all(file,line,msg.c_str());

  }



  return atof(str);
@@ -971,10 +972,9 @@ int Force::inumeric(const char *file, int line, char *str) 


  for (int i = 0; i < n; i++) {

    if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;

    char msg[256];

    snprintf(msg,256,"Expected integer parameter instead of "

                    "'%s' in input script or data file",str);

    error->all(file,line,msg);

    std::string msg = fmt::format("Expected integer parameter instead "

                    "of '{}' in input script or data file",str);

    error->all(file,line,msg.c_str());

  }



  return atoi(str);
@@ -997,10 +997,9 @@ bigint Force::bnumeric(const char *file, int line, char *str) 


  for (int i = 0; i < n; i++) {

    if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;

    char msg[256];

    snprintf(msg,256,"Expected integer parameter instead of "

                    "'%s' in input script or data file",str);

    error->all(file,line,msg);

    std::string msg = fmt::format("Expected integer parameter instead "

                    "of '{}' in input script or data file",str);

    error->all(file,line,msg.c_str());

  }



  return ATOBIGINT(str);
@@ -1023,10 +1022,9 @@ tagint Force::tnumeric(const char *file, int line, char *str) 


  for (int i = 0; i < n; i++) {

    if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;

    char msg[256];

    snprintf(msg,256,"Expected integer parameter instead of "

                    "'%s' in input script or data file",str);

    error->all(file,line,msg);

    std::string msg = fmt::format("Expected integer parameter instead "

                    "of '{}' in input script or data file",str);

    error->all(file,line,msg.c_str());

  }



  return ATOTAGINT(str);
@@ -1129,10 +1127,8 @@ void Force::potential_date(FILE *fp, const char *name) 
    if (strcmp(word,"DATE:") == 0) {

      word = strtok(NULL," \t\n\r\f");

      if (word == NULL) return;

      if (screen)

        fprintf(screen,"Reading potential file %s with DATE: %s\n",name,word);

      if (logfile)

        fprintf(logfile,"Reading potential file %s with DATE: %s\n",name,word);

      utils::logmesg(lmp,fmt::format("Reading potential "

                     "file {} with DATE: {}",name,word));

      return;

    }

    word = strtok(NULL," \t\n\r\f");

src/read_restart.cpp

+7 −18
Original line number Diff line number Diff line
@@ -36,6 +36,7 @@ 
#include "memory.h"

#include "error.h"

#include "utils.h"

#include "fmt/format.h"



#include "lmprestart.h"
@@ -498,36 +499,24 @@ void ReadRestart::command(int narg, char **arg) 
  bigint nblocal = atom->nlocal;

  MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);



  if (me == 0) {

    if (screen) fprintf(screen,"  " BIGINT_FORMAT " atoms\n",natoms);

    if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " atoms\n",natoms);

  }

  if (me == 0)

    utils::logmesg(lmp,fmt::format("  {} atoms\n",natoms));



  if (natoms != atom->natoms)

    error->all(FLERR,"Did not assign all restart atoms correctly");



  if (me == 0) {

    if (atom->nbonds) {

      if (screen) fprintf(screen,"  " BIGINT_FORMAT " bonds\n",atom->nbonds);

      if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " bonds\n",atom->nbonds);

      utils::logmesg(lmp,fmt::format("  {} bonds\n",atom->nbonds));

    }

    if (atom->nangles) {

      if (screen) fprintf(screen,"  " BIGINT_FORMAT " angles\n",

                          atom->nangles);

      if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " angles\n",

                           atom->nangles);

      utils::logmesg(lmp,fmt::format("  {} angles\n",atom->nangles));

    }

    if (atom->ndihedrals) {

      if (screen) fprintf(screen,"  " BIGINT_FORMAT " dihedrals\n",

                          atom->ndihedrals);

      if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " dihedrals\n",

                           atom->ndihedrals);

      utils::logmesg(lmp,fmt::format("  {} dihedrals\n",atom->ndihedrals));

    }

    if (atom->nimpropers) {

      if (screen) fprintf(screen,"  " BIGINT_FORMAT " impropers\n",

                          atom->nimpropers);

      if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " impropers\n",

                           atom->nimpropers);

      utils::logmesg(lmp,fmt::format("  {} impropers\n",atom->nimpropers));

    }

  }

src/replicate.cpp

+7 −16
Original line number Diff line number Diff line
@@ -23,6 +23,8 @@ 
#include "accelerator_kokkos.h"

#include "memory.h"

#include "error.h"

#include "utils.h"

#include "fmt/format.h"



using namespace LAMMPS_NS;
@@ -733,8 +735,7 @@ void Replicate::command(int narg, char **arg) 
  MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);



  if (me == 0) {

    if (screen) fprintf(screen,"  " BIGINT_FORMAT " atoms\n",natoms);

    if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " atoms\n",natoms);

    utils::logmesg(lmp,fmt::format("  {} atoms\n",natoms));

  }



  if (natoms != atom->natoms)
@@ -742,26 +743,16 @@ void Replicate::command(int narg, char **arg) 


  if (me == 0) {

    if (atom->nbonds) {

      if (screen) fprintf(screen,"  " BIGINT_FORMAT " bonds\n",atom->nbonds);

      if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " bonds\n",atom->nbonds);

      utils::logmesg(lmp,fmt::format("  {} bonds\n",atom->nbonds));

    }

    if (atom->nangles) {

      if (screen) fprintf(screen,"  " BIGINT_FORMAT " angles\n",

                          atom->nangles);

      if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " angles\n",

                           atom->nangles);

      utils::logmesg(lmp,fmt::format("  {} angles\n",atom->nangles));

    }

    if (atom->ndihedrals) {

      if (screen) fprintf(screen,"  " BIGINT_FORMAT " dihedrals\n",

                          atom->ndihedrals);

      if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " dihedrals\n",

                           atom->ndihedrals);

      utils::logmesg(lmp,fmt::format("  {} dihedrals\n",atom->ndihedrals));

    }

    if (atom->nimpropers) {

      if (screen) fprintf(screen,"  " BIGINT_FORMAT " impropers\n",

                          atom->nimpropers);

      if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " impropers\n",

                           atom->nimpropers);

      utils::logmesg(lmp,fmt::format("  {} impropers\n",atom->nimpropers));

    }

  }

src/reset_ids.cpp

+2 −4
Original line number Diff line number Diff line
@@ -20,6 +20,7 @@ 
#include "special.h"

#include "memory.h"

#include "error.h"

#include "utils.h"



using namespace LAMMPS_NS;
@@ -40,10 +41,7 @@ void ResetIDs::command(int narg, char ** /* arg */) 
  // NOTE: check if any fixes exist which store atom IDs?

  // if so, this operation will mess up the fix



  if (comm->me == 0) {

    if (screen) fprintf(screen,"Resetting atom IDs ...\n");

    if (logfile) fprintf(logfile,"Resetting atom IDs ...\n");

  }

  if (comm->me == 0) utils::logmesg(lmp,"Resetting atom IDs ...\n");



  // create an atom map if one doesn't exist already

CRA Git | Maintained and supported by SUSTech CRA and CCSE