working cluster for nano parameters

[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 e1905f8..ca96d27 100644 (file)
--- a/source/cluster/wham/src-M/initialize_p.F
+++ b/source/cluster/wham/src-M/initialize_p.F
@@ -58,6 +58,8 @@ C
       ibond=28
       isccor=29
       jrms=30
+      iliptran=60
+      itube=45
 C
 C Set default weights of the energy terms.
 C
@@ -84,8 +86,10 @@ C
       enddo
       do i=1,ntyp
        do j=1,ntyp
-         aa(i,j)=0.0D0
-         bb(i,j)=0.0D0
+         aa_aq(i,j)=0.0D0
+         bb_aq(i,j)=0.0D0
+          aa_lip(i,j)=0.0D0
+          bb_lip(i,j)=0.0D0
          augm(i,j)=0.0D0
          sigma(i,j)=0.0D0
          r0(i,j)=0.0D0
@@ -101,8 +105,12 @@ C
        rr0(i)=0.0D0
        a0thet(i)=0.0D0
        do j=1,2
-         athet(j,i)=0.0D0
-         bthet(j,i)=0.0D0
+         do ichir1=-1,1
+          do ichir2=-1,1
+          athet(j,i,ichir1,ichir2)=0.0D0
+          bthet(j,i,ichir1,ichir2)=0.0D0
+          enddo
+         enddo
         enddo
        do j=0,3
          polthet(j,i)=0.0D0
@@ -128,15 +136,37 @@ C
       enddo
       nlob(ntyp1)=0
       dsc(ntyp1)=0.0D0
-      do i=1,maxtor
+      do i=-maxtor,maxtor
        itortyp(i)=0
-       do j=1,maxtor
-         do k=1,maxterm
-           v1(k,j,i)=0.0D0
-           v2(k,j,i)=0.0D0
-          enddo
-        enddo
+       do iblock=1,2
+        do j=-maxtor,maxtor
+          do k=1,maxterm
+            v1(k,j,i,iblock)=0.0D0
+            v2(k,j,i,iblock)=0.0D0
+           enddo
+         enddo      
+       enddo
       enddo
+      do iblock=1,2
+       do i=-maxtor,maxtor
+        do j=-maxtor,maxtor
+         do k=-maxtor,maxtor
+          do l=1,maxtermd_1
+            v1c(1,l,i,j,k,iblock)=0.0D0
+            v1s(1,l,i,j,k,iblock)=0.0D0
+            v1c(2,l,i,j,k,iblock)=0.0D0
+            v1s(2,l,i,j,k,iblock)=0.0D0
+          enddo !l
+          do l=1,maxtermd_2
+           do m=1,maxtermd_2
+            v2c(m,l,i,j,k,iblock)=0.0D0
+            v2s(m,l,i,j,k,iblock)=0.0D0
+           enddo !m
+          enddo !l
+        enddo !k
+       enddo !j
+      enddo !i
+      enddo !iblock
       do i=1,maxres
        itype(i)=0
        itel(i)=0
@@ -214,24 +244,32 @@ c-------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.FFIELD'
       data restyp /
+     &'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','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 ",
      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
-     &   "ESTR","ESCCOR","EVDW2_14","","EVDW_T"/
+     &   "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T","ELIPTRAN",
+     &   "EAFM","ETHETC","EMPTY","ETUBE"/
       data wname /
      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
-     &   "WHPB","WVDWPP","WBOND","WSCCOR","WSCP14","","WSC"/
-      data nprint_ene /21/
+     &   "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
+     &   "WLIPTRAN","WAFM","WTHETC","WSHIELD","WTUBE"/
+      data nprint_ene /22/
       data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
-     &  16,15,17,20,21/
+     &  16,15,17,20,21,24,22,23/
       end 
 c---------------------------------------------------------------------------
       subroutine init_int_table
@@ -288,6 +326,7 @@ 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.
@@ -341,7 +380,7 @@ cd      write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj
           nint_gr(i)=1
           istart(i,1)=i+1
           iend(i,1)=nct
-          ind_scint=int_scint+nct-i
+          ind_scint=ind_scint+nct-i
 #endif
         endif
 #ifdef MPL
@@ -475,6 +514,12 @@ 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
+      call int_bounds(nres-1,itube_start,itube_end)
+      itube_start=itube_start
+      itube_end=itube_end
       if (lprint) then 
         write (iout,*) 'Processor:',MyID,
      & ' loc_start',loc_start,' loc_end',loc_end,
@@ -498,6 +543,11 @@ C Partition local interactions
       ithet_end=nres
       iphi_start=nnt+3
       iphi_end=nct
+      itau_start=4
+      itau_end=nres
+      itube_start=1
+      itube_end=nres-1
+
 #endif
       return
       end