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MAINT: Removed obsolete prmtop writer.

This commit is contained in:
Lars Pastewka 2017-10-01 14:22:04 +02:00
parent 100231bba8
commit 56d21bfb05
2 changed files with 0 additions and 59 deletions
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58
src/USER-NETCDF/dump_netcdf.cpp
View File

@ -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) {

1
src/USER-NETCDF/dump_netcdf.h
View File

@ -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 **);