simplify create/delete_atoms/bonds (fc216edf) · Commits · 郑智淋 / lammps

src/create_bonds.cpp

+6 −13

Original line number	Diff line number	Diff line
		@@ -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));
		}

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

src/delete_atoms.cpp

+19 −46

Original line number	Diff line number	Diff line
		@@ -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",
		std::string mesg = fmt::format("Deleted {} atoms, new total = {}\n",
		ndelete,atom->natoms);
		if (bond_flag \|\| mol_flag) {
		if (nbonds_previous)
		fprintf(screen,"Deleted " BIGINT_FORMAT
		" bonds, new total = " BIGINT_FORMAT "\n",
		mesg += fmt::format("Deleted {} bonds, new total = {}\n",
		ndelete_bonds,atom->nbonds);
		if (nangles_previous)
		fprintf(screen,"Deleted " BIGINT_FORMAT
		" angles, new total = " BIGINT_FORMAT "\n",
		mesg += fmt::format("Deleted {} angles, new total = {}\n",
		ndelete_angles,atom->nangles);
		if (ndihedrals_previous)
		fprintf(screen,"Deleted " BIGINT_FORMAT
		" dihedrals, new total = " BIGINT_FORMAT "\n",
		mesg += fmt::format("Deleted {} dihedrals, new total = {}\n",
		ndelete_dihedrals,atom->ndihedrals);
		if (nimpropers_previous)
		fprintf(screen,"Deleted " BIGINT_FORMAT
		" impropers, new total = " BIGINT_FORMAT "\n",
		mesg += fmt::format("Deleted {} impropers, new total = {}\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);
		}
		}
		utils::logmesg(lmp,mesg);
		}
		}

src/delete_bonds.cpp

+22 −44

Original line number	Diff line number	Diff line
		@@ -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

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