Introduction of dyn_ss and triss to cluster

[unres.git] / source / cluster / wham / src-M / initialize_p.F

diff --git a/source/cluster/wham/src-M/initialize_p.F b/source/cluster/wham/src-M/initialize_p.F
index 501c4da..4ebced6 100644 (file)
--- a/source/cluster/wham/src-M/initialize_p.F
+++ b/source/cluster/wham/src-M/initialize_p.F
@@ -240,15 +240,17 @@ c-------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.FFIELD'
       data restyp /
-     &'DD','DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
+     &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
+     & 'DSG','DGN','DSN','DTH',
      &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
-     &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
+     &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
+     &'AIB','ABU','D'/
       data onelet /
-     &'z','p','k','r','h','d','e','n','q','s','t','g',
+     &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
      &'a','y','w','v','l','i','f','m','c','x',
      &'C','M','F','I','L','V','W','Y','A','G','T',
-     &'S','Q','N','E','D','H','R','K','P','X'/
+     &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
       data potname /'LJ','LJK','BP','GB','GBV'/
       data ename /
      &   "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
@@ -318,6 +320,7 @@ cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 cd   &   (ihpb(i),jhpb(i),i=1,nss)
       do i=nnt,nct-1
         scheck=.false.
+        if (dyn_ss) goto 10
         do ii=1,nss
           if (ihpb(ii).eq.i+nres) then
             scheck=.true.
@@ -505,6 +508,9 @@ C Partition local interactions
       call int_bounds(nct-nnt-2,iphi_start,iphi_end) 
       iphi_start=iphi_start+nnt+2
       iphi_end=iphi_end+nnt+2
+      call int_bounds(nres-3,itau_start,itau_end)
+      itau_start=itau_start+3
+      itau_end=itau_end+3
       if (lprint) then 
         write (iout,*) 'Processor:',MyID,
      & ' loc_start',loc_start,' loc_end',loc_end,
@@ -528,6 +534,8 @@ C Partition local interactions
       ithet_end=nres
       iphi_start=nnt+3
       iphi_end=nct
+      itau_start=4
+      itau_end=nres
 #endif
       return
       end