Changeset 4e219a3 for setmvs.f

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:

• setmvs.f (modified) (1 diff)

setmvs.f

@@ -132 +132 @@
       j=l+l-ii
       do while (j.le.k)
-        if (j.lt.k.and.iadvr1(iorvr(j)).lt.iadvr1(iorvr(j+1))) j=j+1
+!         if (j.lt.k.and.iadvr1(iorvr(j)).lt.iadvr1(iorvr(j+1))) j=j+1
+        if (j.lt.k) then
+            if (iadvr1(iorvr(j)).lt.iadvr1(iorvr(j+1))) then
+                j = j + 1
+            end if
+        end if
         if (n.lt.iadvr1(iorvr(j))) then
           iorvr(i)=iorvr(j)