static void *open_trr_read(const char *filename, const char *filetype,
int *natoms) {
md_file *mf;
md_header mdh;
gmxdata *gmx;
int format;
if (!strcmp(filetype, "trr"))
format = MDFMT_TRR;
else if (!strcmp(filetype, "trj"))
format = MDFMT_TRJ;
else if (!strcmp(filetype, "xtc"))
format = MDFMT_XTC;
else
return NULL;
mf = mdio_open(filename, format);
if (!mf) {
fprintf(stderr, "gromacsplugin) Cannot open file '%s', %s\n",
filename, mdio_errmsg(mdio_errno()));
return NULL;
}
if (mdio_header(mf, &mdh) < 0) {
mdio_close(mf);
fprintf(stderr, "gromacsplugin) Cannot read header fromm '%s', %s\n",
filename, mdio_errmsg(mdio_errno()));
return NULL;
}
*natoms = mdh.natoms;
gmx = new gmxdata;
gmx->mf = mf;
gmx->natoms = mdh.natoms;
return gmx;
}
static void close_gro_write(void *v) {
gmxdata *gmx = (gmxdata *)v;
mdio_close(gmx->mf);
free(gmx->atomlist);
free(gmx->meta);
free(gmx);
}
int main(int argc, char *argv[]){
int i;
if(strcmp("help", argv[1]) == 0){
cmd_help(argc, argv);
return 0;
}
mdio_open_local(&g_mdio_bus);
for(i = 0; i < sizeof(g_cmd_table)/sizeof(g_cmd_table[0])-1; ++i){
if(strcmp(g_cmd_table[i].cmd, argv[1]) == 0){
return g_cmd_table[i].func(argc, argv);
}
}
mdio_close();
return 1;
}
static void close_trr_write(void *v) {
gmxdata *gmx = (gmxdata *)v;
mdio_close(gmx->mf);
delete gmx;
}
static void close_g96_read(void *v) {
gmxdata *gmx = (gmxdata *)v;
mdio_close(gmx->mf);
delete gmx;
}
