This file is indexed.

/usr/bin/xplor2gmx is in gromacs 4.5.5-1.

This file is owned by root:root, with mode 0o755.

The actual contents of the file can be viewed below.

  1
  2
  3
  4
  5
  6
  7
  8
  9
 10
 11
 12
 13
 14
 15
 16
 17
 18
 19
 20
 21
 22
 23
 24
 25
 26
 27
 28
 29
 30
 31
 32
 33
 34
 35
 36
 37
 38
 39
 40
 41
 42
 43
 44
 45
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
#!/usr/bin/perl -w

#
# This script reads an XPLOR input file with distance restraint data
# as sometimes is found in the pdb database (http://www.pdb.org).
# From this input file dihedral restrints should be removed, such that
# only distance restraints are left. The script can handle ambiguous restraints.
# It converts the distance restraints to GROMACS format.
# A typical command line would be
# ./xplor2gmx.pl 33 conf.pdb < restraints.dat > disre.itp
# You can turn off debugging info, but please do verify your output is correct!
#
# David van der Spoel (spoel@gromacs.org), July 2002
#

# Turn debugging off (0), or on ( > 0).
$debug = 1;
# Turn atom name translation on and off
$trans = 1;

$res0  = shift;# || die "I need the residue offset\n";
$pdb   = shift || die "I need the name of the pdb file with correct atom numbers\n";
$core  = shift || "core.ndx";
$tbl   = "/home/spoel/gmxdev/share/top/atom_nom.tbl";

printf "[ distance_restraints ]\n";
printf "; Read an xplor distance restraint file, and output GROMACS distance restraints.\n";
printf "; This also needs a pdb file with correct GROMACS atom numbering.\n";
printf "; I used $pdb for the atom numbers\n";
printf "; This also needs the offset in residues.\n";
printf "; I used $res0 for the residue offset\n";

# Read the pdb file
# If things go wrong, check whether your pdb file is read correctly.
$natom = 0;
$nres  = 0;
open(PDB,$pdb) || die "Can not open file $pdb\n";
while ($line = <PDB>) {
    if (index($line,"ATOM") >= 0) {
	@tmp = split(' ',$line);
	$aname[$natom] = $tmp[2];
	$resnr[$natom] = $tmp[4];
	if ($resnr[$natom] > $nres) {
	    $rname[$nres] = $tmp[3];
	    $nres++;
	}
	$natom++;
    }
}
close PDB;
printf "; I found $natom atoms in the pdb file $pdb\n";
printf "; I found $nres residues in the pdb file $pdb\n";
if ($debug > 1) {
    for ($i = 0; ($i < $natom); $i ++) {
	printf("; %5d  %5s  %5s  %5d\n",$i+1,$aname[$i],
	       $rname[$resnr[$i]-1],$resnr[$i]);
    }
}

#
# Read the name translation table.
# Source for this comes from: http://www.bmrb.wisc.edu/ref_info/atom_nom.tbl
# It was adapted slightly for GROMACS use, but only as regards formatting,
# not for content
#
open(TBL,$tbl) || die "Can not open atom-name translation table $tbl\n";
$ntbl=0;
while ($line = <TBL>) {
    @ttt = split('#',$line);
    @tmp = split(' ',$ttt[0]);
    if ($#tmp == 2) {
	# New table entry
	$tblres[$ntbl] = $tmp[0];
	$tblxplor[$ntbl] = $tmp[1];
	$tblgmx[$ntbl] = $tmp[2];
	$ntbl++;
    }
}
close TBL;
printf "; Read $ntbl entries from $tbl\n";

@templates = (
 [ "HA#", "HA1", "HA2" ],
 [ "HA*", "HA1", "HA2" ],
 [ "HB#",  "HB",         "HB1",	"HB2"	],
 [ "HB*",  "HB",         "HB1",	"HB2"	],
 [ "HG#",  "HG",         "HG1",	"HG2",	"HG11",	"HG12",	"HG13",	"HG21",	"HG22",	"HG23"  ],
 [ "HG*",  "HG",         "HG1",	"HG2",	"HG11",	"HG12",	"HG13",	"HG21",	"HG22",	"HG23"  ],
 [ "HG1#", "HG11",	"HG12",	"HG13"	],
 [ "HG1*", "HG11",	"HG12",	"HG13"	],
 [ "HG2#", "HG21",	"HG22",	"HG23"	],
 [ "HG2*", "HG21",	"HG22",	"HG23"	],
 [ "HD#",  "HD1",	"HD2",	"HD11",	"HD12",	"HD13",	"HD21",	"HD22",	"HD23" ],
 [ "HD*",  "HD1",	"HD2",	"HD11",	"HD12",	"HD13",	"HD21",	"HD22",	"HD23" ],
 [ "HD1#", "HD11",	"HD12"	],
 [ "HD1*", "HD11",	"HD12"	],
 [ "HD2#", "HD21",	"HD22"	],
 [ "HD2*", "HD21",	"HD22"	],
 [ "HE#",  "HE",        "HE1",	"HE2"	],
 [ "HE*",  "HE",        "HE1",	"HE2"	],
 [ "HH#",  "HH11",	"HH12",	"HH21",	"HH22" ],
 [ "HH*",  "HH11",	"HH12",	"HH21",	"HH22" ],
 [ "HZ#",  "HZ",         "HZ1",	"HZ2",	"HZ3"	],
 [ "HZ*",  "HZ",         "HZ1",	"HZ2",	"HZ3"	],
 [ "HN",   "H" ]
);

$ntranslated = 0;
$nuntransltd = 0;
sub transl_aname {
    my $atom   = shift(@_);
    my $resnr  = shift(@_);

    if ( $trans == 1 ) {    
	for(my $i = 0; ($i < $ntbl); $i ++) {
	    if ($tblres[$i] eq $rname[$resnr]) {
		if ($tblxplor[$i] eq $atom) {
		    $ntranslated++;
		    return $tblgmx[$i];
		}
	    }
	}
    }
    $nuntransltd++;
    if ($debug > 1) {
	printf "; No name change for $rname[$resnr] $atom\n";
    }
    return $atom;
}

sub expand_template {
    my $atom  = shift(@_);
    my $rnum  = shift(@_)-1;
    my $bdone = 0;
    my @atoms;
    my $jj = 0;
   
    for (my $tt=0; (($tt <= $#templates) && ($bdone == 0)); $tt++) {
	$templ = $templates[$tt];
	if ($atom eq $templ->[0]) {
	    for ($jj = 1; ($jj <= $#{$templ}); $jj++) {
		push @atoms, transl_aname($templ->[$jj],$rnum);
	    }
	    $bdone  = 1;
	}
    }
    if ($bdone == 0) {
	push @atoms, transl_aname($atom,$rnum);
    }
    if ($debug > 0) {
	my $natom = $#atoms+1;
	printf("; Found $natom elements for atom $rname[$rnum] %d $atom:",
	       $rnum+1);
	for $aa ( @atoms ) {
	    printf " $aa";
	}
	printf "\n";
    }
    return @atoms;
}

if ($debug > 1) {
    printf "; There are $#templates template entries\n";
    for ($tt=0; ($tt <= $#templates); $tt++) {
	$templ  = $templates[$tt];
	$ntempl = $#{$templ};
	printf "; Item $tt ($templates[$tt][0]) has $ntempl entries\n";
    }
}

# This index file holds numbers of restraints involving core atoms
@protcore = ( "H", "HN", "HA", "HA1", "HA2", "HB", "HB1", "HB2", "HB3", "HG", "HG1", "HG2", "HG3", "N", "O"  );
open(CORE,">$core") || die "Can not open $core\n";
print CORE "[ core-restraints ]\n";
$ncore = 0;

$myindex     = 0;
$linec       = 0;
$npair       = 0;
$nunresolved = 0;
while ($line = <STDIN>) {
    @ttt = split('!',$line);
    if ((index($ttt[0],"assign") >= 0) && (index($ttt[0],"!assign") < 0)) {
	@tmp = split('\(',$ttt[0]);
	# Find first argument
	if (($rhaak  = index($tmp[1],')')) < 0) {
	    printf "No ) in '$tmp[1]'\n";
	}
	$atres1 = substr($tmp[1],0,$rhaak);
	@at1 = split('or',$atres1);
	
	# Find second argument
	if (($rhaak  = index($tmp[2],')')) < 0) {
	    printf "No ) in '$tmp[2]'\n";
	}
	$atres2 = substr($tmp[2],0,$rhaak);
	@at2 = split('or',$atres2);

	@expdata = split('\)',$tmp[2]);
	@dist    = split(' ',$expdata[1]);

	$bOK   = 0;
	$bCore = 1;
	foreach $a1 ( @at1 ) {
	    @info1  = split(' ',$a1);
	    $r1     = $info1[1] - $res0;
	    @atoms1 = expand_template($info1[4],$r1);

	    foreach $a2 ( @at2 ) {
		@info2  = split(' ',$a2);
		$r2     = $info2[1] - $res0;
		@atoms2 = expand_template($info2[4],$r2);

		for ($i = 0; ($i < $natom) && ($resnr[$i] < $r1); $i++) { ; }
		for ( ; ($i < $natom) && ($resnr[$i] == $r1); $i++) { 
		    foreach $ii ( @atoms1 ) {
			if ($ii eq $aname[$i]) {
			    $bCoreI = 0;
			    for $pp ( @protcore ) {
				if ($ii eq $pp) {
				    $bCoreI = 1;
				}
			    }
					
			    for ($j = 0; ($j < $natom) && ($resnr[$j] < $r2); $j++) { ; }
			    for ( ; ($j < $natom) && ($resnr[$j] == $r2); $j++) { 
				foreach $jj ( @atoms2 ) {
				    if ($jj eq $aname[$j]) {
					$dd     = 0.1*$dist[0];
					$dminus = 0.1*$dist[1];
					$dplus  = 0.1*$dist[2];
					$low    = $dd-$dminus;
					$up1    = $dd+$dplus;
					$up2    = $up1+1;
					printf("%5d %5d %5d %5d %5d %7.3f %7.3f %7.3f 1.0; res $r1 $ii - res $r2 $jj\n",$i+1,$j+1,1,$myindex,1,$low,$up1,$up2);
					# Do some checks
					$bOK    = 1;
					$bCoreJ = 0;
					for $pp ( @protcore ) {
					    if ($jj eq $pp) {
						$bCoreJ = 1;
					    }
					}
					if (($bCoreI == 0) || ($bCoreJ == 0)) {
					    if ($debug > 0) {
						printf "; No core $ii ($bCoreI) $jj ($bCoreJ)\n";
					    }
					    $bCore = 0;
					}
					$npair++;
				    }
				}
			    }
			}
		    }
		}
	    }
	}
	if ($bCore == 1) {
	    printf CORE "$myindex\n";
	    $ncore++;
	}
	if ($bOK == 0) {
	    printf "; UNRESOLVED: $ttt[0]\n";
	    $nunresolved++;
	}
	else {
	    $myindex++;
	}
    }
    $linec++;
}
close CORE;

printf "; A total of $myindex lines with distance restraints were read from $linec input lines\n";
printf "; From this, $npair actual restraints were generated.\n";
printf "; A total of $nunresolved lines could not be interpreted\n";
printf "; In the process $ntranslated atoms had a name change\n";
printf "; However for $nuntransltd no name change could be found\n";
printf "; usually these are either HN->H renamings or not-existing atoms\n";
printf "; generated by the template expansion (e.g. HG#)\n";
printf "; A total of $ncore restraints were classified as core restraints\n";