*n_bfac = get_lines(fn, &bfac_lines);
snew(*bfac_val, *n_bfac);
snew(*bfac_nr, *n_bfac);
- fprintf(stderr, "Reading %d B-factors from %s\n", *n_bfac, fn);
+ fprintf(stdout, "Reading %d B-factors from %s\n", *n_bfac, fn);
for (i = 0; (i < *n_bfac); i++)
{
- /*fprintf(stderr, "Line %d: %s",i,bfac_lines[i]);*/
+ /*fprintf(stdout, "Line %d: %s",i,bfac_lines[i]);*/
sscanf(bfac_lines[i], "%d %lf", &(*bfac_nr)[i], &(*bfac_val)[i]);
- /*fprintf(stderr," nr %d val %g\n",(*bfac_nr)[i],(*bfac_val)[i]);*/
+ /*fprintf(stdout," nr %d val %g\n",(*bfac_nr)[i],(*bfac_val)[i]);*/
}
}
}
while ((bfac_max > 99.99) || (bfac_min < -99.99))
{
- fprintf(stderr,
+ fprintf(stdout,
"Range of values for B-factors too large (min %g, max %g) "
"will scale down a factor 10\n", bfac_min, bfac_max);
for (i = 0; (i < n_bfac); i++)
}
while ((fabs(bfac_max) < 0.5) && (fabs(bfac_min) < 0.5))
{
- fprintf(stderr,
+ fprintf(stdout,
"Range of values for B-factors too small (min %g, max %g) "
"will scale up a factor 10\n", bfac_min, bfac_max);
for (i = 0; (i < n_bfac); i++)
if (!peratom)
{
- fprintf(stderr, "Will attach %d B-factors to %d residues\n", n_bfac,
+ fprintf(stdout, "Will attach %d B-factors to %d residues\n", n_bfac,
nres);
for (i = 0; (i < n_bfac); i++)
{
}
else
{
- fprintf(stderr, "Will attach %d B-factors to %d atoms\n", n_bfac,
+ fprintf(stdout, "Will attach %d B-factors to %d atoms\n", n_bfac,
natoms);
for (i = 0; (i < n_bfac); i++)
{
bfac_min = min(bfac_min,atoms->pdbinfo[i].bfac);
bfac_max = max(bfac_max,atoms->pdbinfo[i].bfac);
}
- fprintf(stderr, "B-factors range from %g to %g\n", bfac_min, bfac_max);
+ fprintf(stdout, "B-factors range from %g to %g\n", bfac_min, bfac_max);
for (i = 1; (i < 12); i++)
{
fprintf(out,
{ efDAT, "-bf", "bfact", ffOPTRD } };
#define NFILE asize(fnm)
- CopyRight(stderr, argv[0]);
+ CopyRight(stdout, argv[0]);
parse_common_args(&argc, argv, PCA_CAN_VIEW, NFILE, fnm, NPA, pa,
asize(desc), desc, asize(bugs), bugs, &oenv);
bTranslate = opt2parg_bSet("-translate", NPA, pa);
bRotate = opt2parg_bSet("-rotate", NPA, pa);
if (bScale && bRho)
- fprintf(stderr, "WARNING: setting -density overrides -scale\n");
+ fprintf(stdout, "WARNING: setting -density overrides -scale\n");
bScale = bScale || bRho;
bCalcGeom = bCenter || bRotate || bOrient || bScale;
bCalcDiam = btype[0][0] == 'c' || btype[0][0] == 'd' || btype[0][0] == 'o';
if (bCalcGeom) {
if (bIndex) {
- fprintf(stderr,"\nSelect a group for determining the system size:\n");
+ fprintf(stdout,"\nSelect a group for determining the system size:\n");
get_index(&atoms,ftp2fn_null(efNDX,NFILE,fnm),
1,&ssize,&sindex,&sgrpname);
} else {
char *grpnames;
/* Get a group for principal component analysis */
- fprintf(stderr,"\nSelect group for the determining the orientation\n");
+ fprintf(stdout,"\nSelect group for the determining the orientation\n");
get_index(&atoms,ftp2fn_null(efNDX,NFILE,fnm),1,&isize,&index,&grpnames);
/* Orient the principal axes along the coordinate axes */
vol = det(box);
dens = (mass*AMU)/(vol*NANO*NANO*NANO);
- fprintf(stderr,"Volume of input %g (nm^3)\n",vol);
- fprintf(stderr,"Mass of input %g (a.m.u.)\n",mass);
- fprintf(stderr,"Density of input %g (g/l)\n",dens);
+ fprintf(stdout,"Volume of input %g (nm^3)\n",vol);
+ fprintf(stdout,"Mass of input %g (a.m.u.)\n",mass);
+ fprintf(stdout,"Density of input %g (g/l)\n",dens);
if (vol==0 || mass==0)
gmx_fatal(FARGS,"Cannot scale density with "
"zero mass (%g) or volume (%g)\n",mass,vol);
scale[XX] = scale[YY] = scale[ZZ] = pow(dens/rho,1.0/3.0);
- fprintf(stderr,"Scaling all box vectors by %g\n",scale[XX]);
+ fprintf(stdout,"Scaling all box vectors by %g\n",scale[XX]);
}
scale_conf(atoms.nr,x,box,scale);
}
if (bAlign) {
if (bIndex) {
- fprintf(stderr,"\nSelect a group that you want to align:\n");
+ fprintf(stdout,"\nSelect a group that you want to align:\n");
get_index(&atoms,ftp2fn_null(efNDX,NFILE,fnm),
1,&asize,&aindex,&agrpname);
} else {
if (bTranslate) {
if (bIndex) {
- fprintf(stderr,"\nSelect a group that you want to translate:\n");
+ fprintf(stdout,"\nSelect a group that you want to translate:\n");
get_index(&atoms,ftp2fn_null(efNDX,NFILE,fnm),
1,&ssize,&sindex,&sgrpname);
} else {
conect = NULL;
if (bIndex) {
- fprintf(stderr,"\nSelect a group for output:\n");
+ fprintf(stdout,"\nSelect a group for output:\n");
get_index(&atoms,opt2fn_null("-n",NFILE,fnm),
1,&isize,&index,&grpname);
do_view(oenv,outfile,NULL);
- thanx(stderr);
+ thanx(stdout);
return 0;
}