Dear Justin<br><br>thanks for your reply.<br><br>I did what you said as follows:<br><br>your main script=<br><br># Open up the structure file and work with it
<br>print "Processing coordinate file...\n";
<br>foreach $_ (@coord) {
<br> my @line = split(" ", $_);
<br> my $natom = $line[1];
<br> my $name = $line[2];
<br> my $resn = $line[3];
<br> my $resnum = $line[4];
<br>151
<br>152 if ($line[0] =~ /ATOM/) {
<br>153 <span style="color: rgb(255, 0, 0);"> unless ($resn =~ /SOL/) {</span>
<br>154 for (my $z=1; $z<=$nres; $z++) {
<br>155 if ($donors{$z} == $natom) {
<br>156 $donor_names[$z] = $name;
<br>157 $donor_resn[$z] = join('', $resn, $resnum);
<br>158 } elsif ($acceptors{$z} == $natom) {
<br>159 $acceptor_names[$z] = $name;
<br>160 $acceptor_resn[$z] = join('', $resn, $resnum);
<br>161 <span style="color: rgb(255, 102, 0);">}
</span><br> }
<br> }
<br> }
<br>}
<br> <br># open a single output file for writing<br><br> <br>my modified script=<br><br># Open up the structure file and work with it
<br>print "Processing coordinate file...\n";
<br>foreach $_ (@coord) {
<br> my @line = split(" ", $_);
<br> my $natom = $line[1];
<br> my $name = $line[2];
<br> my $resn = $line[3];
<br> my $resnum = $line[4];
<br> <br> if ($line[0] =~ /ATOM/) {
<br> for (my $z=1; $z<=$nres; $z++) {
<br> if ($donors{$z} == $natom) {
<br> $donor_names[$z] = $name;
<br> $donor_resn[$z] = join('', $resn, $resnum);
<br> } elsif ($acceptors{$z} == $natom) {
<br> $acceptor_names[$z] = $name;
<br> $acceptor_resn[$z] = join('', $resn, $resnum);
<br> }
<br> }
<br> }
<br>}
<br> <br># open a single output file for writing<br><br clear="all">is my manner true?<br>when I used modified script, problem was not solved. and output file is as follows:<br><br># Donor Acceptor % Exist.<br>
0.160<br> NGL1 N 0.400<br> ARG58 NH2 43.565<br> ARG58 NH2 1.839<br>
ARG58 NH1 0.080<br> ARG58 NH1 21.663<br> ARG58 NH1 0.160<br> ARG58 NE 1.359<br>
. <br>.<br>.<br>.<br> GLY3 O 1.759<br> GLY4 O 0.400<br> THR47 O 61.711<br>
ASN51 OD1 16.867<br> ASN51 ND2 0.320<br> GLN23 OE1 11.191<br>
.<br>.<br>.<br><br>how to fix it?<br>-- <br><pre style="font-family: arial,helvetica,sans-serif;">Leila Karami<br>Ph.D. student of Physical Chemistry<br>K.N. Toosi University of Technology<br>Theoretical Physical Chemistry Group</pre>
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