corrections

[unres.git] / source / wham / src-HCD / DIMENSIONS

diff --git a/source/wham/src-HCD/DIMENSIONS b/source/wham/src-HCD/DIMENSIONS
index 4d690f3..65b3e75 100644 (file)
--- a/source/wham/src-HCD/DIMENSIONS
+++ b/source/wham/src-HCD/DIMENSIONS
@@ -15,16 +15,19 @@ C Max. number of AA residues
       integer maxres
 c      parameter (maxres=250)
 c      parameter (maxres=1200)
-      parameter (maxres=5000)
+      parameter (maxres=10000)
+C Max. number of cysteines and other bridging residues
+      integer max_cyst
+      parameter (max_cyst=100)
 C Appr. max. number of interaction sites
       integer maxres2
       parameter (maxres2=2*maxres)
 c Max. number of chains
       integer maxchain
-      parameter (maxchain=6)
+      parameter (maxchain=50)
 C Max number of symetries
        integer maxsym,maxperm
-       parameter (maxsym=maxchain,maxperm=720)
+       parameter (maxsym=maxchain,maxperm=120)
 C Max. number of variables
       integer maxvar
       parameter (maxvar=4*maxres)
@@ -42,6 +45,16 @@ C Max. number of SC contacts
 C Max. number of contacts per residue
       integer maxconts
       parameter (maxconts=maxres)
+C Max. number of interactions within cutoff per residue
+      integer maxint_res
+      parameter (maxint_res=200)
+C Max. number od residues within distance cufoff from a given residue to
+C     include in template-based/contact distance restraints.
+      integer maxcont_res
+      parameter (maxcont_res=200)
+C Max. number of distance/contact-distance restraints
+      integer maxdim_cont
+      parameter (maxdim_cont=maxres*maxcont_res)
 C Number of AA types (at present only natural AA's will be handled
       integer ntyp,ntyp1
       parameter (ntyp=24,ntyp1=ntyp+1)
@@ -71,7 +84,7 @@ C Max. number of lobes in SC distribution
       parameter (maxlob=4)
 C Max. number of S-S bridges
       integer maxss
-      parameter (maxss=20)
+      parameter (maxss=max_cyst*(max_cyst-1)/2)
 C Max. number of dihedral angle constraints
       integer maxdih_constr
       parameter (maxdih_constr=maxres)