use fmtlib for writing data file coefficients. use mixed coefficients for PairIJCoeffs (d4da9956) · Commits · 郑智淋 / lammps

src/KSPACE/pair_lj_long_coul_long.cpp

+8 −6

Original line number	Diff line number	Diff line
		@@ -34,6 +34,7 @@
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;

		@@ -418,11 +419,12 @@ void PairLJLongCoulLong::read_restart_settings(FILE *fp)
		void PairLJLongCoulLong::write_data(FILE *fp)
		{
		for (int i = 1; i <= atom->ntypes; i++)
		fprintf(fp,"%d %g %g\n",i,epsilon_read[i][i],sigma_read[i][i]);
		fmt::print(fp,"{} {} {}\n",i,epsilon_read[i][i],sigma_read[i][i]);
		}

		/* ----------------------------------------------------------------------
		proc 0 writes all pairs to data file
		proc 0 writes all pairs to data file. must use the "mixed" parameters.
		also must not write out cutoff for lj = long
		------------------------------------------------------------------------- */

		void PairLJLongCoulLong::write_data_all(FILE *fp)
		@@ -430,11 +432,11 @@ void PairLJLongCoulLong::write_data_all(FILE *fp)
		for (int i = 1; i <= atom->ntypes; i++) {
		for (int j = i; j <= atom->ntypes; j++) {
		if (ewald_order & (1<<6)) {
		fprintf(fp,"%d %d %g %g\n",i,j,
		epsilon_read[i][j],sigma_read[i][j]);
		fmt::print(fp,"{} {} {} {}\n",i,j,
		epsilon[i][j],sigma[i][j]);
		} else {
		fprintf(fp,"%d %d %g %g %g\n",i,j,
		epsilon_read[i][j],sigma_read[i][j],cut_lj_read[i][j]);
		fmt::print(fp,"{} {} {} {} {}\n",i,j,
		epsilon[i][j],sigma[i][j],cut_lj[i][j]);
		}
		}
		}