Bug 42425 - update biology/babel to properly output mm3 files
update biology/babel to properly output mm3 files
Status: Closed FIXED
Product: Ports & Packages
Classification: Unclassified
Component: Individual Port(s)
Latest
Any Any
: Normal Affects Only Me
Assigned To: freebsd-ports
:
Depends on:
Blocks:
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Reported: 2002-09-04 22:20 UTC by gjohnson
Modified: 2003-01-03 08:52 UTC (History)
0 users

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Attachments
babel-patch (2.96 KB, text/plain)
2002-09-04 22:20 UTC, gjohnson
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Description gjohnson 2002-09-04 22:20:00 UTC
        
	The biology/babel port does not produce sensible mm3 files. In
        some cases it produces wrongly formatted files.

        This patch does the following:

        - Add MDERIV variable for optimization termination and set it to
          energy change by default.  This is appropriate for the
          criterion tolerance value that is written out by default.
          Previously, the average movement option was set with the
          energy change tolerance value.

        - Set NCONST to 1 so that optional parameters can always be read
          in.  This is a more sensible default.

        - Add KFIXTYP for atom type checking, leave at default of 0 for
          checking to occur.

        - Add ISPEED variable for fast optimization of crude structures.
          Leave off by default.

        - Change METHOD to 0 because this is a more sensible default.

        - Fix the formatting of the x,y,z coordinates.  Previously,
          numbers greater than 10 would overflow the field.

	- Bump ${PORTREVISION}
Comment 1 Edwin Groothuis freebsd_committer 2003-01-03 08:52:09 UTC
State Changed
From-To: open->closed

Commited, thanks!