From fc216edf10ad7652e34898695ff5bbcf0003e5df Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer <akohlmey@gmail.com> Date: Wed, 3 Jun 2020 22:36:51 -0400 Subject: [PATCH] simplify create/delete_atoms/bonds --- src/create_bonds.cpp | 19 ++++--------- src/delete_atoms.cpp | 65 +++++++++++++------------------------------ src/delete_bonds.cpp | 66 +++++++++++++++----------------------------- 3 files changed, 47 insertions(+), 103 deletions(-) diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 437f5959db..e210a5e061 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -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)); } /* ---------------------------------------------------------------------- */ diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index e8d9c5d53b..ba8940de95 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -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); } } diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp index c450f77ee7..99c0f1b951 100644 --- a/src/delete_bonds.cpp +++ b/src/delete_bonds.cpp @@ -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