https://pymolwiki.org/index.php?title=Show_contacts&feed=atom&action=history
Show contacts - Revision history
2024-03-28T09:32:19Z
Revision history for this page on the wiki
MediaWiki 1.35.7
https://pymolwiki.org/index.php?title=Show_contacts&diff=13265&oldid=prev
Speleo3: remove code in favor of github link
2020-04-04T07:05:41Z
<p>remove code in favor of github link</p>
<a href="//pymolwiki.org/index.php?title=Show_contacts&diff=13265&oldid=12896">Show changes</a>
Speleo3
https://pymolwiki.org/index.php?title=Show_contacts&diff=12896&oldid=prev
DavidKoes at 01:21, 11 March 2019
2019-03-11T01:21:41Z
<p></p>
<table class="diff diff-contentalign-left diff-editfont-monospace" data-mw="interface">
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 01:21, 11 March 2019</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l43" >Line 43:</td>
<td colspan="2" class="diff-lineno">Line 43:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>import Pmw</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>import Pmw</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">import tkinter</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">from tkinter import *</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>from pymol import cmd</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>from pymol import cmd</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
</table>
DavidKoes
https://pymolwiki.org/index.php?title=Show_contacts&diff=12895&oldid=prev
DavidKoes at 01:21, 11 March 2019
2019-03-11T01:21:07Z
<p></p>
<table class="diff diff-contentalign-left diff-editfont-monospace" data-mw="interface">
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 01:21, 11 March 2019</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l41" >Line 41:</td>
<td colspan="2" class="diff-lineno">Line 41:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>import sys,os</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>import sys,os</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del class="diffchange diffchange-inline">import tkinter.simpledialog</del></div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del class="diffchange diffchange-inline">import tkinter.messagebox</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del class="diffchange diffchange-inline">import tkinter.filedialog</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>import Pmw</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>import Pmw</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>import tkinter</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>import tkinter</div></td></tr>
</table>
DavidKoes
https://pymolwiki.org/index.php?title=Show_contacts&diff=12884&oldid=prev
DavidKoes at 14:21, 22 February 2019
2019-02-22T14:21:23Z
<p></p>
<table class="diff diff-contentalign-left diff-editfont-monospace" data-mw="interface">
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 14:21, 22 February 2019</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Line 1:</td>
<td colspan="2" class="diff-lineno">Line 1:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{Infobox script-repo</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{Infobox script-repo</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|type = script</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|type = script</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>|download = [<del class="diffchange diffchange-inline">http</del>://<del class="diffchange diffchange-inline">dx</del>.<del class="diffchange diffchange-inline">doi.org</del>/<del class="diffchange diffchange-inline">10.6084</del>/<del class="diffchange diffchange-inline">m9</del>.<del class="diffchange diffchange-inline">figshare.1031600 figshare</del>]</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>|download = [<ins class="diffchange diffchange-inline">https</ins>://<ins class="diffchange diffchange-inline">github</ins>.<ins class="diffchange diffchange-inline">com/Pymol-Scripts/Pymol-script-repo/blob/master</ins>/<ins class="diffchange diffchange-inline">plugins</ins>/<ins class="diffchange diffchange-inline">show_contacts</ins>.<ins class="diffchange diffchange-inline">py</ins>]</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>|author = [[User:<del class="diffchange diffchange-inline">PietroGattiLafranconi</del>|<del class="diffchange diffchange-inline">Pietro Gatti-Lafranconi</del>]]</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>|author = [[User:<ins class="diffchange diffchange-inline">DavidKoes</ins>|<ins class="diffchange diffchange-inline">David Ryan Koes</ins>]]</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|license = [http://creativecommons.org/licenses/by/4.0/ CC BY 4.0]</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>|license = [http://creativecommons.org/licenses/by/4.0/ CC BY 4.0]</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>}}</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>}}</div></td></tr>
<tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l38" >Line 38:</td>
<td colspan="2" class="diff-lineno">Line 38:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>The advantage of this package is it requires many fewer dependencies.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>The advantage of this package is it requires many fewer dependencies.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''</div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">from __future__ import print_function</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>import sys,os</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>import sys,os</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>import <del class="diffchange diffchange-inline">tkSimpleDialog</del></div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>import <ins class="diffchange diffchange-inline">tkinter.simpledialog</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>import <del class="diffchange diffchange-inline">tkMessageBox</del></div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>import <ins class="diffchange diffchange-inline">tkinter.messagebox</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>import <del class="diffchange diffchange-inline">tkFileDialog</del></div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>import <ins class="diffchange diffchange-inline">tkinter.filedialog</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>import Pmw</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>import Pmw</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>import <del class="diffchange diffchange-inline">Tkinter</del></div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>import <ins class="diffchange diffchange-inline">tkinter</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>from <del class="diffchange diffchange-inline">Tkinter </del>import *</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>from <ins class="diffchange diffchange-inline">tkinter </ins>import *</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>from pymol import cmd</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>from pymol import cmd</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l64" >Line 64:</td>
<td colspan="2" class="diff-lineno">Line 65:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> """</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> """</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if SC_DEBUG > 4:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if SC_DEBUG > 4:</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'Starting show_contacts'</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'Starting show_contacts'<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'selection = "' + selection + '"'</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'selection = "' + selection + '"'<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'selection2 = "' + selection2 + '"'</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'selection2 = "' + selection2 + '"'<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l77" >Line 77:</td>
<td colspan="2" class="diff-lineno">Line 78:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if SC_DEBUG > 4:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if SC_DEBUG > 4:</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'all_don_acc1 = "' + all_don_acc1 + '"'</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'all_don_acc1 = "' + all_don_acc1 + '"'<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'all_don_acc2 = "' + all_don_acc2 + '"'</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'all_don_acc2 = "' + all_don_acc2 + '"'<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> #if theses selections turn out not to have any atoms in them, pymol throws cryptic errors when calling the dist function like:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> #if theses selections turn out not to have any atoms in them, pymol throws cryptic errors when calling the dist function like:</div></td></tr>
<tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l90" >Line 90:</td>
<td colspan="2" class="diff-lineno">Line 91:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if DEBUG > 3:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if DEBUG > 3:</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if not all1_sele_count:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if not all1_sele_count:</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'Warning: all_don_acc1 selection empty!'</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'Warning: all_don_acc1 selection empty!'<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if not all2_sele_count:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if not all2_sele_count:</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'Warning: all_don_acc2 selection empty!'</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'Warning: all_don_acc2 selection empty!'<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> ########################################</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> ########################################</div></td></tr>
<tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l144" >Line 144:</td>
<td colspan="2" class="diff-lineno">Line 145:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if SC_DEBUG > 2:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if SC_DEBUG > 2:</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if not onlyacceptors1_sele_count:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if not onlyacceptors1_sele_count:</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'Warning: onlyacceptors1 selection empty!'</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'Warning: onlyacceptors1 selection empty!'<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if not onlyacceptors2_sele_count:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if not onlyacceptors2_sele_count:</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'Warning: onlyacceptors2 selection empty!'</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'Warning: onlyacceptors2 selection empty!'<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if not onlydonors1_sele_count:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if not onlydonors1_sele_count:</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'Warning: onlydonors1 selection empty!'</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'Warning: onlydonors1 selection empty!'<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if not onlydonors2_sele_count:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if not onlydonors2_sele_count:</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'Warning: onlydonors2 selection empty!' </div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'Warning: onlydonors2 selection empty!'<ins class="diffchange diffchange-inline">) </ins> </div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l158" >Line 158:</td>
<td colspan="2" class="diff-lineno">Line 159:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if aa_dist_out < 0:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if aa_dist_out < 0:</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print '\n\nCaught a pymol selection error in acceptor-acceptor selection of show_contacts'</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'\n\nCaught a pymol selection error in acceptor-acceptor selection of show_contacts'<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'accres:', accres</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'accres:', accres<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'onlyacceptors1', onlyacceptors1</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'onlyacceptors1', onlyacceptors1<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'onlyacceptors2', onlyacceptors2</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'onlyacceptors2', onlyacceptors2<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> return False</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> return False</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l175" >Line 175:</td>
<td colspan="2" class="diff-lineno">Line 176:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> #try to catch the error state </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> #try to catch the error state </div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if dd_dist_out < 0:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if dd_dist_out < 0:</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print '\n\nCaught a pymol selection error in dd selection of show_contacts'</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'\n\nCaught a pymol selection error in dd selection of show_contacts'<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'donres:', donres</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'donres:', donres<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'onlydonors1', onlydonors1</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'onlydonors1', onlydonors1<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'onlydonors2', onlydonors2</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'onlydonors2', onlydonors2<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print "cmd.distance('" + donres + "', '" + onlydonors1 + "', '" + onlydonors2 + "', " + str(cutoff) + ", 0)" </div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>"cmd.distance('" + donres + "', '" + onlydonors1 + "', '" + onlydonors2 + "', " + str(cutoff) + ", 0)"<ins class="diffchange diffchange-inline">) </ins> </div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> return False</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> return False</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l269" >Line 269:</td>
<td colspan="2" class="diff-lineno">Line 270:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if hasattr(result,'keycode'):</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if hasattr(result,'keycode'):</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if result.keycode == 36:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> if result.keycode == 36:</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> print 'keycode:', result.keycode</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> print<ins class="diffchange diffchange-inline">(</ins>'keycode:', result.keycode<ins class="diffchange diffchange-inline">)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> elif result == 'Ok' or result == 'Exit' or result == None:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> elif result == 'Ok' or result == 'Exit' or result == None:</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> s1 = self.select_object_combo_box.get()</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> s1 = self.select_object_combo_box.get()</div></td></tr>
</table>
DavidKoes
https://pymolwiki.org/index.php?title=Show_contacts&diff=12883&oldid=prev
DavidKoes: show_contacts
2019-02-22T02:08:33Z
<p>show_contacts</p>
<p><b>New page</b></p><div>{{Infobox script-repo<br />
|type = script<br />
|download = [http://dx.doi.org/10.6084/m9.figshare.1031600 figshare]<br />
|author = [[User:PietroGattiLafranconi|Pietro Gatti-Lafranconi]]<br />
|license = [http://creativecommons.org/licenses/by/4.0/ CC BY 4.0]<br />
}}<br />
<br />
== Introduction ==<br />
PyMOL Plugin for displaying polar contacts. Good hydrogen bonds (as determined by PyMOL) are shown in yellow. Electrostatic clashes (donor-donor or acceptor-acceptor) are shown in red. Close (<4.0 A) but not ideal contacts are shown in purple. Cutoffs are configurable. Exports the command `contacts` which takes two selections and an optional name for the generated contacts group. Alternatively, the selections can be chosen using a dialog box accessible from the Plugins menu.<br />
<br />
<br />
== Usage ==<br />
show_contacts sel1, sel2, result="contacts", cutoff=3.6, bigcutoff=4.0<br />
<br />
== Required Arguments ==<br />
* '''sel1''' = first selection<br />
* '''sel2''' = second selection<br />
<br />
<br />
== Optional Arguments ==<br />
* '''result''' = name of created group containing contacts<br />
* '''cutoff''' = cutoff for good contacts (yellow dashes)<br />
* '''bigcutoff''' = cutoff for suboptimal contacts (purple dashes)<br />
<br />
<br />
<br />
<br />
== The Code ==<br />
<br />
Copy the following text and save it as show_contacts.py <br />
<br />
<source lang="python"><br />
#!/usr/bin/python<br />
<br />
'''PyMOL plugin that provides show_contacts command and GUI <br />
for highlighting good and bad polar contacts. Factored out of <br />
clustermols by Matthew Baumgartner.<br />
The advantage of this package is it requires many fewer dependencies.<br />
'''<br />
<br />
import sys,os<br />
import tkSimpleDialog<br />
import tkMessageBox<br />
import tkFileDialog<br />
import Pmw<br />
import Tkinter<br />
from Tkinter import *<br />
from pymol import cmd<br />
<br />
DEBUG=1<br />
<br />
def show_contacts(selection,selection2,result="contacts",cutoff=3.6, bigcutoff = 4.0, SC_DEBUG = DEBUG):<br />
"""<br />
USAGE<br />
<br />
show_contacts selection, selection2, [result=contacts],[cutoff=3.6],[bigcutoff=4.0]<br />
<br />
Show various polar contacts, the good, the bad, and the ugly.<br />
<br />
Edit MPB 6-26-14: The distances are heavy atom distances, so I upped the default cutoff to 4.0<br />
<br />
Returns:<br />
True/False - if False, something went wrong<br />
"""<br />
if SC_DEBUG > 4:<br />
print 'Starting show_contacts'<br />
print 'selection = "' + selection + '"'<br />
print 'selection2 = "' + selection2 + '"'<br />
<br />
<br />
#if the group of contacts already exist, delete them<br />
cmd.delete(result)<br />
<br />
# ensure only N and O atoms are in the selection<br />
all_don_acc1 = selection + " and (donor or acceptor)"<br />
all_don_acc2 = selection2 + " and (donor or acceptor)"<br />
<br />
if SC_DEBUG > 4:<br />
print 'all_don_acc1 = "' + all_don_acc1 + '"'<br />
print 'all_don_acc2 = "' + all_don_acc2 + '"'<br />
<br />
#if theses selections turn out not to have any atoms in them, pymol throws cryptic errors when calling the dist function like:<br />
#'Selector-Error: Invalid selection name'<br />
#So for each one, manually perform the selection and then pass the reference to the distance command and at the end, clean up the selections<br />
#the return values are the count of the number of atoms<br />
all1_sele_count = cmd.select('all_don_acc1_sele', all_don_acc1)<br />
all2_sele_count = cmd.select('all_don_acc2_sele', all_don_acc2)<br />
<br />
#print out some warnings<br />
if DEBUG > 3:<br />
if not all1_sele_count:<br />
print 'Warning: all_don_acc1 selection empty!'<br />
if not all2_sele_count:<br />
print 'Warning: all_don_acc2 selection empty!'<br />
<br />
########################################<br />
allres = result + "_all"<br />
if all1_sele_count and all2_sele_count:<br />
cmd.distance(allres, 'all_don_acc1_sele', 'all_don_acc2_sele', bigcutoff, mode = 0)<br />
cmd.set("dash_radius", "0.05", allres)<br />
cmd.set("dash_color", "purple", allres)<br />
cmd.hide("labels", allres)<br />
<br />
########################################<br />
#compute good polar interactions according to pymol<br />
polres = result + "_polar"<br />
if all1_sele_count and all2_sele_count:<br />
cmd.distance(polres, 'all_don_acc1_sele', 'all_don_acc2_sele', cutoff, mode = 2) #hopefully this checks angles? Yes<br />
cmd.set("dash_radius","0.126",polres)<br />
<br />
########################################<br />
#When running distance in mode=2, the cutoff parameter is ignored if set higher then the default of 3.6<br />
#so set it to the passed in cutoff and change it back when you are done.<br />
old_h_bond_cutoff_center = cmd.get('h_bond_cutoff_center') # ideal geometry<br />
old_h_bond_cutoff_edge = cmd.get('h_bond_cutoff_edge') # minimally acceptable geometry<br />
cmd.set('h_bond_cutoff_center', bigcutoff)<br />
cmd.set('h_bond_cutoff_edge', bigcutoff)<br />
<br />
#compute possibly suboptimal polar interactions using the user specified distance<br />
pol_ok_res = result + "_polar_ok"<br />
if all1_sele_count and all2_sele_count:<br />
cmd.distance(pol_ok_res, 'all_don_acc1_sele', 'all_don_acc2_sele', bigcutoff, mode = 2) <br />
cmd.set("dash_radius", "0.06", pol_ok_res)<br />
<br />
#now reset the h_bond cutoffs<br />
cmd.set('h_bond_cutoff_center', old_h_bond_cutoff_center)<br />
cmd.set('h_bond_cutoff_edge', old_h_bond_cutoff_edge) <br />
<br />
<br />
########################################<br />
<br />
onlyacceptors1 = selection + " and (acceptor and !donor)"<br />
onlyacceptors2 = selection2 + " and (acceptor and !donor)"<br />
onlydonors1 = selection + " and (!acceptor and donor)"<br />
onlydonors2 = selection2 + " and (!acceptor and donor)" <br />
<br />
#perform the selections<br />
onlyacceptors1_sele_count = cmd.select('onlyacceptors1_sele', onlyacceptors1)<br />
onlyacceptors2_sele_count = cmd.select('onlyacceptors2_sele', onlyacceptors2)<br />
onlydonors1_sele_count = cmd.select('onlydonors1_sele', onlydonors1)<br />
onlydonors2_sele_count = cmd.select('onlydonors2_sele', onlydonors2) <br />
<br />
#print out some warnings<br />
if SC_DEBUG > 2:<br />
if not onlyacceptors1_sele_count:<br />
print 'Warning: onlyacceptors1 selection empty!'<br />
if not onlyacceptors2_sele_count:<br />
print 'Warning: onlyacceptors2 selection empty!'<br />
if not onlydonors1_sele_count:<br />
print 'Warning: onlydonors1 selection empty!'<br />
if not onlydonors2_sele_count:<br />
print 'Warning: onlydonors2 selection empty!' <br />
<br />
<br />
accres = result+"_aa"<br />
if onlyacceptors1_sele_count and onlyacceptors2_sele_count:<br />
aa_dist_out = cmd.distance(accres, 'onlyacceptors1_sele', 'onlyacceptors2_sele', cutoff, 0)<br />
<br />
if aa_dist_out < 0:<br />
print '\n\nCaught a pymol selection error in acceptor-acceptor selection of show_contacts'<br />
print 'accres:', accres<br />
print 'onlyacceptors1', onlyacceptors1<br />
print 'onlyacceptors2', onlyacceptors2<br />
return False<br />
<br />
cmd.set("dash_color","red",accres)<br />
cmd.set("dash_radius","0.125",accres)<br />
<br />
########################################<br />
<br />
donres = result+"_dd"<br />
if onlydonors1_sele_count and onlydonors2_sele_count:<br />
dd_dist_out = cmd.distance(donres, 'onlydonors1_sele', 'onlydonors2_sele', cutoff, 0)<br />
<br />
#try to catch the error state <br />
if dd_dist_out < 0:<br />
print '\n\nCaught a pymol selection error in dd selection of show_contacts'<br />
print 'donres:', donres<br />
print 'onlydonors1', onlydonors1<br />
print 'onlydonors2', onlydonors2<br />
print "cmd.distance('" + donres + "', '" + onlydonors1 + "', '" + onlydonors2 + "', " + str(cutoff) + ", 0)" <br />
return False<br />
<br />
cmd.set("dash_color","red",donres) <br />
cmd.set("dash_radius","0.125",donres)<br />
<br />
##########################################################<br />
##### find the buried unpaired atoms of the receptor #####<br />
##########################################################<br />
<br />
#initialize the variable for when CALC_SASA is False<br />
unpaired_atoms = ''<br />
<br />
<br />
## Group<br />
cmd.group(result,"%s %s %s %s %s %s" % (polres, allres, accres, donres, pol_ok_res, unpaired_atoms))<br />
<br />
## Clean up the selection objects<br />
#if the show_contacts debug level is high enough, don't delete them.<br />
if SC_DEBUG < 5:<br />
cmd.delete('all_don_acc1_sele')<br />
cmd.delete('all_don_acc2_sele')<br />
cmd.delete('onlyacceptors1_sele')<br />
cmd.delete('onlyacceptors2_sele')<br />
cmd.delete('onlydonors1_sele')<br />
cmd.delete('onlydonors2_sele')<br />
<br />
<br />
return True<br />
cmd.extend('contacts', show_contacts) #contacts to avoid clashing with cluster_mols version<br />
<br />
<br />
<br />
<br />
<br />
#################################################################################<br />
########################### Start of pymol plugin code ##########################<br />
#################################################################################<br />
<br />
<br />
about_text = '''show_contacts was factored out of the much more full-featured cluster_mols<br />
by Dr. Matt Baumgartner (https://pymolwiki.org/index.php/Cluster_mols). It provides<br />
an easy way to highlight polar contacts (and clashes) between two selections without<br />
requiring the installation of additional dependencies.<br />
'''<br />
<br />
class Show_Contacts:<br />
''' Main Pymol Plugin Class '''<br />
def __init__(self, app):<br />
parent = app.root<br />
self.parent = parent<br />
<br />
self.app = app<br />
<br />
<br />
############################################################################################<br />
### Open a window with options to select to loaded objects ###<br />
############################################################################################<br />
<br />
self.select_dialog = Pmw.Dialog(parent, <br />
buttons = ('Ok','Cancel'), <br />
title = 'Show Contacts Plugin',<br />
command = self.button_pressed )<br />
<br />
self.select_dialog.withdraw()<br />
<br />
<br />
#allow the user to select from objects already loaded in pymol<br />
self.select_object_combo_box = Pmw.ComboBox(self.select_dialog.interior(),<br />
scrolledlist_items=[],<br />
labelpos='w',<br />
label_text='Select loaded object:',<br />
listbox_height = 2,<br />
dropdown=True)<br />
self.select_object_combo_box2 = Pmw.ComboBox(self.select_dialog.interior(),<br />
scrolledlist_items=[],<br />
labelpos='w',<br />
label_text='Select loaded object:',<br />
listbox_height = 2,<br />
dropdown=True) <br />
self.select_object_combo_box.grid(column=1, row=0)<br />
self.select_object_combo_box2.grid(column=2, row=0)<br />
self.populate_ligand_select_list()<br />
self.select_dialog.show()<br />
<br />
<br />
<br />
def button_pressed(self, result):<br />
if hasattr(result,'keycode'):<br />
if result.keycode == 36:<br />
print 'keycode:', result.keycode<br />
elif result == 'Ok' or result == 'Exit' or result == None:<br />
s1 = self.select_object_combo_box.get()<br />
s2 = self.select_object_combo_box2.get()<br />
show_contacts(s1,s2,'%s_%s'%(s1,s2))<br />
self.select_dialog.withdraw() <br />
elif result == 'Cancel' or result == None:<br />
self.select_dialog.withdraw()<br />
<br />
<br />
<br />
<br />
def populate_ligand_select_list(self):<br />
''' Go thourgh the loaded objects in PyMOL and add them to the selected list. '''<br />
#get the loaded objects<br />
loaded_objects = [ name for name in cmd.get_names('all') if '_cluster_' not in name ]<br />
<br />
self.select_object_combo_box.clear()<br />
self.select_object_combo_box2.clear()<br />
<br />
for ob in loaded_objects:<br />
self.select_object_combo_box.insert('end', ob)<br />
self.select_object_combo_box2.insert('end', ob)<br />
<br />
<br />
<br />
<br />
def __init__(self):<br />
self.menuBar.addmenuitem('Plugin', 'command', 'Show Contacts', label = 'Show Contacts', command = lambda s=self : Show_Contacts(s)) <br />
<br />
<br />
</source><br />
<br />
<br />
[[Category:Script_Library]]<br />
[[Category:Biochemical_Scripts]]<br />
[[Category:Structural_Biology_Scripts]]<br />
[[Category:Plugins]]</div>
DavidKoes