https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php?action=history&feed=atom&title=CamCASP%2FBugs%2F4 2026-04-09T23:49:57Z Revision history for this page on the wiki MediaWiki 1.39.7 https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php?title=CamCASP/Bugs/4&diff=3622&oldid=prev 2009-02-16T14:21:38Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <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, 16 February 2009</td> </tr><tr> <td colspan="2" class="diff-lineno">Line 1:</td> <td colspan="2" class="diff-lineno">Line 1:</td> </tr> <tr> <td colspan="2" class="diff-empty diff-side-deleted"></td> <td class="diff-marker" data-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>[[ CamCASP ]] =&gt; [[ CamCASP/Bugs | Bugs ]]</div></td> </tr> <tr> <td colspan="2" class="diff-empty diff-side-deleted"></td> <td class="diff-marker" data-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;"><br /></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>==Units inconsistency in CLUSTER==</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>==Units inconsistency in CLUSTER==</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;"><br /></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;"><br /></td> </tr> </table>

import>Am592 https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php?title=CamCASP/Bugs/4&diff=3621&oldid=prev 2009-02-16T14:19:42Z

<p><span dir="auto"><span class="autocomment">Units inconsistency in CLUSTER</span></span></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <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 14:19, 16 February 2009</td> </tr><tr> <td colspan="2" class="diff-lineno">Line 2:</td> <td colspan="2" class="diff-lineno">Line 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;"><br /></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;"><br /></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>Tim spotted an inconsistency in the way CLUSTER handles units. Irrespective of the specified global units, CLUSTER will create the *.cks file using Bohr and cm-1. This is OK, but then there is the potential for an inconsistency with the ORIENT command files created by CLUSTER. For example, if global units are specified in Angstrom, the ORIENT command file will expect the *.mom file in Angstrom but CamCASP will have calculated it in Bohr.</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>Tim spotted an inconsistency in the way CLUSTER handles units. Irrespective of the specified global units, CLUSTER will create the *.cks file using Bohr and cm-1. This is OK, but then there is the potential for an inconsistency with the ORIENT command files created by CLUSTER. For example, if global units are specified in Angstrom, the ORIENT command file will expect the *.mom file in Angstrom but CamCASP will have calculated it in Bohr.</div></td> </tr> <tr> <td colspan="2" class="diff-empty diff-side-deleted"></td> <td class="diff-marker" data-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;"><br /></td> </tr> <tr> <td colspan="2" class="diff-empty diff-side-deleted"></td> <td class="diff-marker" data-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>What needs to be done is to get CLUSTER to use the Global Units in all files. It should be a very simple correction.</div></td> </tr> </table>

import>Am592 https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php?title=CamCASP/Bugs/4&diff=3620&oldid=prev 2009-02-13T14:58:13Z

<p></p> <p><b>New page</b></p><div>==Units inconsistency in CLUSTER==<br /> <br /> Tim spotted an inconsistency in the way CLUSTER handles units. Irrespective of the specified global units, CLUSTER will create the *.cks file using Bohr and cm-1. This is OK, but then there is the potential for an inconsistency with the ORIENT command files created by CLUSTER. For example, if global units are specified in Angstrom, the ORIENT command file will expect the *.mom file in Angstrom but CamCASP will have calculated it in Bohr.</div>

import>Am592