Difference between revisions of "CamCASP/Bugs/4"
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==Units inconsistency in CLUSTER== |
==Units inconsistency in CLUSTER== |
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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. |
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. |
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| + | What needs to be done is to get CLUSTER to use the Global Units in all files. It should be a very simple correction. |
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Latest revision as of 15:21, 16 February 2009
Units inconsistency in CLUSTER
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.
What needs to be done is to get CLUSTER to use the Global Units in all files. It should be a very simple correction.