Difference between revisions of "Adding a model for PATHSAMPLE"
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import>Mp466 |
import>Mp466 |
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'''getallpaths.f''' -- reads ''path.info'', ''min.data.info'', |
'''getallpaths.f''' -- reads ''path.info'', ''min.data.info'', |
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| + | '''mergedb.f90''' --- recycle structures from points.min |
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'''setup.f''' -- reads points.min, points.ts, extractedts, calculates moments of interia |
'''setup.f''' -- reads points.min, points.ts, extractedts, calculates moments of interia |
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Latest revision as of 23:59, 10 July 2008
Under Construction
This is rough outline of the subrounties that need to be changed to add a new model to GMIN. Your mileage will vary a bit with respect to the details.
OPTIM needs to output the necessary files (min.data.info from geopt.f, path.info. CONNECT/ncutils.f90) and they need to be named properly
keyword.f -- reads pathdata
getnewpath.f -- reads path.info
submitoptimjob.f -- moves start.CONNSTR2 start.CONNSTR1
getallpaths.f -- reads path.info, min.data.info,
mergedb.f90 --- recycle structures from points.min
setup.f -- reads points.min, points.ts, extractedts, calculates moments of interia
connectodata.f -- print out new output structures start.<n>, finish.<n>,
--mp466 00:24, 8 July 2008 (BST)