cmake -DUNRES_SUMSLD

[unres.git] / source / unres / src-HCD-5D / DIMENSIONS

diff --git a/source/unres/src-HCD-5D/DIMENSIONS b/source/unres/src-HCD-5D/DIMENSIONS
index 113d3d2..0e0fef1 100644 (file)
--- a/source/unres/src-HCD-5D/DIMENSIONS
+++ b/source/unres/src-HCD-5D/DIMENSIONS
@@ -16,21 +16,23 @@ C Max. number of coarse-grain processors
       parameter (max_cg_procs=maxprocs)
 C Max. number of AA residues
       integer maxres
-      parameter (maxres=3300)
+      parameter (maxres=7000)
 C Max. number of AA residues per chain
       integer maxres_chain
       parameter (maxres_chain=1200)
+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,maxres6,maxres2_chain,mmaxres2,mmaxres2_chain
+      integer maxres2,maxres6,maxres2_chain,mmaxres2_chain
       parameter (maxres2=2*maxres,maxres6=6*maxres)
-      parameter (mmaxres2=(maxres2*(maxres2+1)/2))
       parameter (maxres2_chain=2*maxres_chain,
      &           mmaxres2_chain=maxres2_chain*(maxres2_chain+1)/2)
 C Max number of symetric chains
       integer maxchain
       parameter (maxchain=50)
       integer maxperm
-      parameter (maxperm=120) 
+      parameter (maxperm=5040) 
 C Max. number of variables
       integer maxvar
       parameter (maxvar=6*maxres)
@@ -40,7 +42,8 @@ C Max. number of groups of interactions that a given SC is involved in
 C Max. number of derivatives of virtual-bond and side-chain vectors in theta
 C or phi.
       integer maxdim
-      parameter (maxdim=(maxres_chain-1)*(maxres_chain-2)/2)
+c      parameter (maxdim=(maxres_chain-1)*(maxres_chain-2)/2)
+      parameter (maxdim=(maxres-1)*(maxres-2)/2)
 C Max. number of SC contacts
       integer maxcont
       parameter (maxcont=12*maxres)
@@ -48,6 +51,16 @@ C Max. number of contacts per residue
       integer maxconts
       parameter (maxconts=maxres)
 c      parameter (maxconts=50)
+C Max. number of interactions within cutoff per residue
+      integer maxint_res
+      parameter (maxint_res=250)
+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*6000)
 C Number of AA types (at present only natural AA's will be handled
       integer ntyp,ntyp1
       parameter (ntyp=24,ntyp1=ntyp+1)
@@ -73,9 +86,10 @@ c Max number of torsional terms in SCCOR
 C Max. number of lobes in SC distribution
       integer maxlob
       parameter (maxlob=4)
-C Max. number of S-S bridges
+C Max. number of S-S bridges and other links
       integer maxss
-      parameter (maxss=20)
+c      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)
@@ -154,7 +168,7 @@ C Maximum number of bins in SAXS restraints
       parameter (MaxSAXS=1000)
 C Maximum number of templates in homology-modeling restraints
       integer max_template
-      parameter(max_template=25)
+      parameter(max_template=50)
 c Maximum number of clusters of templates containing same fragments
       integer maxclust
       parameter(maxclust=1000)