[gmx-users] Re: modifying g_mdmat

Art Poon apoon at biomail.ucsd.edu
Tue Jun 24 21:26:40 CEST 2008

Dear gmx-users,

A week ago I was asking about outputting the raw pairwise matrices  
(instead of XPM-formatted output) for minimum distances between  
residues in a protein using g_mdmat.  I finally got around to poking  
around in the code and it turned out to be dead easy, just a matter of  
tacking on a couple of fprintf statements at line 278:

     if (bFrames) {
		fprintf (out, "t=%.0f\n", t);
		for (i=0; (i<nres); i++)
			for (j=0; (j<nres); j++)
				fprintf (out, "%f", mdmat[i][j]);
				if (j<nres-1)
					fprintf (out, ",");
			fprintf (out, "\n");
		fprintf (out, "\n");

and re-compiling the binary.

This was probably obvious to the developers, but I wouldn't know as I  
never received any replies to my query :-(

- Art.

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