int gmx_mk_angndx(int argc, char *argv[])
{
static const char *desc[] = {
"[THISMODULE] makes an index file for calculation of",
"angle distributions etc. It uses a run input file ([REF].tpx[ref]) for the",
"definitions of the angles, dihedrals etc."
};
static const char *opt[] = { NULL, "angle", "dihedral", "improper", "ryckaert-bellemans", NULL };
static gmx_bool bH = TRUE;
static real hq = -1;
t_pargs pa[] = {
{ "-type", FALSE, etENUM, {opt},
"Type of angle" },
{ "-hyd", FALSE, etBOOL, {&bH},
"Include angles with atoms with mass < 1.5" },
{ "-hq", FALSE, etREAL, {&hq},
"Ignore angles with atoms with mass < 1.5 and magnitude of their charge less than this value" }
};
output_env_t oenv;
FILE *out;
t_topology *top;
int i, j, ntype;
int nft = 0, *ft, mult = 0;
int **index;
int *ft_ind;
int *nr;
char **grpnames;
t_filenm fnm[] = {
{ efTPR, NULL, NULL, ffREAD },
{ efNDX, NULL, "angle", ffWRITE }
};
#define NFILE asize(fnm)
if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
asize(desc), desc, 0, NULL, &oenv))
{
return 0;
}
GMX_RELEASE_ASSERT(opt[0] != 0, "Options inconsistency; opt[0] is NULL");
ft = select_ftype(opt[0], &nft, &mult);
top = read_top(ftp2fn(efTPR, NFILE, fnm), NULL);
ntype = calc_ntype(nft, ft, &(top->idef));
snew(grpnames, ntype);
snew(ft_ind, top->idef.ntypes);
fill_ft_ind(nft, ft, &top->idef, ft_ind, grpnames);
snew(nr, ntype);
snew(index, ntype);
fill_ang(nft, ft, mult, nr, index, ft_ind, top, !bH, hq);
out = ftp2FILE(efNDX, NFILE, fnm, "w");
for (i = 0; (i < ntype); i++)
{
if (nr[i] > 0)
{
fprintf(out, "[ %s ]\n", grpnames[i]);
for (j = 0; (j < nr[i]*mult); j++)
{
fprintf(out, " %5d", index[i][j]+1);
if ((j % 12) == 11)
{
fprintf(out, "\n");
}
}
fprintf(out, "\n");
}
}
gmx_ffclose(out);
return 0;
}
int main(int argc,char *argv[])
{
static char *desc[] = {
"mk_angndx makes an index file for calculation of",
"angle distributions etc. It uses a run input file ([TT].tpx[tt]) for the",
"definitions of the angles, dihedrals etc."
};
static char *opt[] = { NULL, "angle", "dihedral", "improper", "ryckaert-bellemans", NULL };
static bool bH=TRUE;
t_pargs pa[] = {
{ "-type", FALSE, etENUM, {opt},
"Type of angle" },
{ "-hyd", FALSE, etBOOL, {&bH},
"Include angles with atoms with mass < 1.5" }
};
FILE *out;
t_topology *top;
int i,j,ntype;
int nft=0,*ft,mult=0;
int **index;
int *ft_ind;
int *nr;
char **grpnames;
t_filenm fnm[] = {
{ efTPX, NULL, NULL, ffREAD },
{ efNDX, NULL, "angle", ffWRITE }
};
#define NFILE asize(fnm)
CopyRight(stderr,argv[0]);
parse_common_args(&argc,argv,0,NFILE,fnm,asize(pa),pa,
asize(desc),desc,0,NULL);
ft = select_ftype(opt[0],&nft,&mult);
top = read_top(ftp2fn(efTPX,NFILE,fnm),NULL);
ntype = calc_ntype(nft,ft,&(top->idef));
snew(grpnames,ntype);
snew(ft_ind,top->idef.ntypes);
fill_ft_ind(nft,ft,&top->idef,ft_ind,grpnames);
snew(nr,ntype);
snew(index,ntype);
fill_ang(nft,ft,mult,nr,index,ft_ind,top,!bH);
out=ftp2FILE(efNDX,NFILE,fnm,"w");
for(i=0; (i<ntype); i++) {
if (nr[i] > 0) {
fprintf(out,"[ %s ]\n",grpnames[i]);
for(j=0; (j<nr[i]*mult); j++) {
fprintf(out," %5d",index[i][j]+1);
if ((j % 12) == 11)
fprintf(out,"\n");
}
fprintf(out,"\n");
}
}
fclose(out);
thanx(stderr);
return 0;
}
