int main(int argc,char *argv[])
{
static char *desc[] = {
"gmxdump reads a run input file ([TT].tpa[tt]/[TT].tpr[tt]/[TT].tpb[tt]),",
"a trajectory ([TT].trj[tt]/[TT].trr[tt]/[TT].xtc[tt]), an energy",
"file ([TT].ene[tt]/[TT].edr[tt]), or a checkpoint file ([TT].cpt[tt])",
"and prints that to standard output in a readable format.",
"This program is essential for checking your run input file in case of",
"problems.[PAR]",
"The program can also preprocess a topology to help finding problems.",
"Note that currently setting GMXLIB is the only way to customize",
"directories used for searching include files.",
};
t_filenm fnm[] = {
{ efTPX, "-s", NULL, ffOPTRD },
{ efTRX, "-f", NULL, ffOPTRD },
{ efENX, "-e", NULL, ffOPTRD },
{ efCPT, NULL, NULL, ffOPTRD },
{ efTOP, "-p", NULL, ffOPTRD },
{ efMTX, "-mtx", "hessian", ffOPTRD },
{ efMDP, "-om", NULL, ffOPTWR }
};
#define NFILE asize(fnm)
/* Command line options */
static bool bXVG=FALSE;
static bool bShowNumbers=TRUE;
static bool bSysTop=FALSE;
t_pargs pa[] = {
{ "-xvg", FALSE, etBOOL, {&bXVG}, "HIDDENXVG layout for xtc" },
{ "-nr",FALSE, etBOOL, {&bShowNumbers},"Show index numbers in output (leaving them out makes comparison easier, but creates a useless topology)" },
{ "-sys", FALSE, etBOOL, {&bSysTop}, "List the atoms and bonded interactions for the whole system instead of for each molecule type" }
};
CopyRight(stderr,argv[0]);
parse_common_args(&argc,argv,0,NFILE,fnm,asize(pa),pa,
asize(desc),desc,0,NULL);
if (ftp2bSet(efTPX,NFILE,fnm))
list_tpx(ftp2fn(efTPX,NFILE,fnm),bShowNumbers,
ftp2fn_null(efMDP,NFILE,fnm),bSysTop);
else if (ftp2bSet(efTRX,NFILE,fnm))
list_trx(ftp2fn(efTRX,NFILE,fnm),bXVG);
else if (ftp2bSet(efENX,NFILE,fnm))
list_ene(ftp2fn(efENX,NFILE,fnm));
else if (ftp2bSet(efCPT,NFILE,fnm))
list_checkpoint(ftp2fn(efCPT,NFILE,fnm),stdout);
else if (ftp2bSet(efTOP,NFILE,fnm))
list_top(ftp2fn(efTOP,NFILE,fnm));
else if (ftp2bSet(efMTX,NFILE,fnm))
list_mtx(ftp2fn(efMTX,NFILE,fnm));
thanx(stderr);
return 0;
}
int gmx_dump(int argc, char *argv[])
{
const char *desc[] = {
"[THISMODULE] reads a run input file ([REF].tpr[ref]),",
"a trajectory ([REF].trr[ref]/[REF].xtc[ref]/[TT]/tng[tt]), an energy",
"file ([REF].edr[ref]) or a checkpoint file ([REF].cpt[ref])",
"and prints that to standard output in a readable format.",
"This program is essential for checking your run input file in case of",
"problems.[PAR]",
"The program can also preprocess a topology to help finding problems.",
"Note that currently setting [TT]GMXLIB[tt] is the only way to customize",
"directories used for searching include files.",
};
const char *bugs[] = {
"Position restraint output from -sys -s is broken"
};
t_filenm fnm[] = {
{ efTPR, "-s", NULL, ffOPTRD },
{ efTRX, "-f", NULL, ffOPTRD },
{ efEDR, "-e", NULL, ffOPTRD },
{ efCPT, NULL, NULL, ffOPTRD },
{ efTOP, "-p", NULL, ffOPTRD },
{ efMTX, "-mtx", "hessian", ffOPTRD },
{ efMDP, "-om", NULL, ffOPTWR }
};
#define NFILE asize(fnm)
output_env_t oenv;
/* Command line options */
static gmx_bool bShowNumbers = TRUE;
static gmx_bool bSysTop = FALSE;
t_pargs pa[] = {
{ "-nr", FALSE, etBOOL, {&bShowNumbers}, "Show index numbers in output (leaving them out makes comparison easier, but creates a useless topology)" },
{ "-sys", FALSE, etBOOL, {&bSysTop}, "List the atoms and bonded interactions for the whole system instead of for each molecule type" }
};
if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
asize(desc), desc, asize(bugs), bugs, &oenv))
{
return 0;
}
if (ftp2bSet(efTPR, NFILE, fnm))
{
list_tpx(ftp2fn(efTPR, NFILE, fnm), bShowNumbers,
ftp2fn_null(efMDP, NFILE, fnm), bSysTop);
}
else if (ftp2bSet(efTRX, NFILE, fnm))
{
list_trx(ftp2fn(efTRX, NFILE, fnm));
}
else if (ftp2bSet(efEDR, NFILE, fnm))
{
list_ene(ftp2fn(efEDR, NFILE, fnm));
}
else if (ftp2bSet(efCPT, NFILE, fnm))
{
list_checkpoint(ftp2fn(efCPT, NFILE, fnm), stdout);
}
else if (ftp2bSet(efTOP, NFILE, fnm))
{
list_top(ftp2fn(efTOP, NFILE, fnm));
}
else if (ftp2bSet(efMTX, NFILE, fnm))
{
list_mtx(ftp2fn(efMTX, NFILE, fnm));
}
return 0;
}