Adam's cluster wham update

[unres.git] / source / cluster / wham / src-HCD / readrtns.F

diff --git a/source/cluster/wham/src-HCD/readrtns.F b/source/cluster/wham/src-HCD/readrtns.F
index a3229a6..2cd4ee1 100644 (file)
--- a/source/cluster/wham/src-HCD/readrtns.F
+++ b/source/cluster/wham/src-HCD/readrtns.F
@@ -27,6 +27,7 @@ C
       read (INP,'(a80)') titel
       call card_concat(controlcard)
 
+      dyn_ss = index(controlcard,"DYN_SS").gt.0
       energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
       unres_pdb = index(controlcard,'UNRES_PDB') .gt. 0
       call readi(controlcard,'TORMODE',tor_mode,0)
@@ -234,6 +235,7 @@ C Read weights of the subsequent energy terms.
       call reada(weightcard,'WDFAN',wdfa_nei,0.0d0)
       call reada(weightcard,'WDFAB',wdfa_beta,0.0d0)
       call reada(weightcard,'WLT',wliptran,0.0D0)
+      call reada(weightcard,'LIPSCALE',lipscale,1.0D0)
       call reada(weightcard,"ATRISS",atriss,0.301D0)
       call reada(weightcard,"BTRISS",btriss,0.021D0)
       call reada(weightcard,"CTRISS",ctriss,1.001D0)
@@ -242,8 +244,8 @@ C Read weights of the subsequent energy terms.
       do i=1,maxres
         dyn_ss_mask(i)=.false.
       enddo
-      do i=1,maxres-1
-        do j=i+1,maxres
+      do i=1,max_cyst-1
+        do j=i+1,max_cyst
           dyn_ssbond_ij(i,j)=1.0d300
         enddo
       enddo
@@ -716,6 +718,12 @@ C Read information about disulfide bridges.
 C Read bridging residues.
       read (inp,*) ns,(iss(i),i=1,ns)
 c      print *,'ns=',ns
+c 5/24/2020 Adam: Added a table to translate residue numbers to cysteine
+c     numbers
+      icys=0
+      do i=1,ns
+        icys(iss(i))=i
+      enddo
 C Check whether the specified bridging residues are cystines.
       do i=1,ns
        if (itype(iss(i)).ne.1) then