Changeset 4e219a3 for contacts.f


Ignore:
Timestamp:
09/05/08 11:49:43 (16 years ago)
Author:
baerbaer <baerbaer@…>
Branches:
master
Children:
a52fb83
Parents:
229cc35
Message:

Update Lund init and BG/P compatibility.

  • Moved call of init_lundff after initialization of the molecule. The Lund

force field needs the molecule to calculate the hydrophobicity matrix.

  • Added bgp target to Makefile to compile SMMP on a BlueGene/P
  • Split if statement in setmvs to avoid out-of-range warning for array

access.

  • Changed setup of boundaries in Protein.zimmer() to match new version of

numpy.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@15 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:
1 edited

Legend:

Unmodified
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  • contacts.f

    r229cc35 r4e219a3  
    1414! ..............................................................
    1515!
    16 ! CALCULATES NUMBER OF CONTACTS IN GIVEN CONFORMATION, NUMBER OF
    17 ! CONTACTS WHICH ARE THE SAME IN GIVEN AND REFERENCE ONFORMATION,
    18 ! AND THE HAMMING DISTANCE BETWEEN GIVEN  CONFORMATION AND THE
    19 ! REFERENCE CONFORMATIONa
     16! Calculates number of contacts in given conformation, number of
     17! contacts which are the same in given and reference conformation,
     18! and the hamming distance between given conformation and the
     19! reference conformation.
    2020!
    2121! CALLS: c_cont
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