MAINT: Removed obsolete prmtop writer. (56d21bfb) · Commits · 郑智淋 / lammps

src/USER-NETCDF/dump_netcdf.cpp

+0 −58

Original line number	Diff line number	Diff line
		@@ -947,64 +947,6 @@ int DumpNetCDF::modify_param(int narg, char **arg)

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

		void DumpNetCDF::write_prmtop()
		{
		char fn[1024];
		char tmp[81];
		FILE *f;

		strcpy(fn, filename);
		strcat(fn, ".prmtop");

		f = fopen(fn, "w");
		fprintf(f, "%%VERSION LAMMPS\n");
		fprintf(f, "%%FLAG TITLE\n");
		fprintf(f, "%%FORMAT(20a4)\n");
		memset(tmp, ' ', 76);
		tmp[76] = '\0';
		fprintf(f, "NASN%s\n", tmp);

		fprintf(f, "%%FLAG POINTERS\n");
		fprintf(f, "%%FORMAT(10I8)\n");
		fprintf(f, BIGINT_FORMAT, ntotalgr);
		for (int i = 0; i < 11; i++)
		fprintf(f, "%8i", 0);
		fprintf(f, "\n");
		for (int i = 0; i < 12; i++)
		fprintf(f, "%8i", 0);
		fprintf(f, "\n");
		for (int i = 0; i < 6; i++)
		fprintf(f, "%8i", 0);
		fprintf(f, "\n");

		fprintf(f, "%%FLAG ATOM_NAME\n");
		fprintf(f, "%%FORMAT(20a4)\n");
		for (int i = 0; i < ntotalgr; i++) {
		fprintf(f, "%4s", "He");
		if ((i+1) % 20 == 0)
		fprintf(f, "\n");
		}

		fprintf(f, "%%FLAG CHARGE\n");
		fprintf(f, "%%FORMAT(5E16.5)\n");
		for (int i = 0; i < ntotalgr; i++) {
		fprintf(f, "%16.5e", 0.0);
		if ((i+1) % 5 == 0)
		fprintf(f, "\n");
		}

		fprintf(f, "%%FLAG MASS\n");
		fprintf(f, "%%FORMAT(5E16.5)\n");
		for (int i = 0; i < ntotalgr; i++) {
		fprintf(f, "%16.5e", 1.0);
		if ((i+1) % 5 == 0)
		fprintf(f, "\n");
		}
		fclose(f);
		}

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

		void DumpNetCDF::ncerr(int err, const char *descr, int line)
		{
		if (err != NC_NOERR) {

+0 −1

Original line number	Diff line number	Diff line
		@@ -92,7 +92,6 @@ class DumpNetCDF : public DumpCustom {
		void closefile();
		virtual void write_header(bigint);
		virtual void write_data(int, double *);
		void write_prmtop();

		virtual int modify_param(int, char **);