X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Finitialize_p.F;h=9b03d11bd3fca8e3bfd17422551118b5f57fb26e;hb=25618f9f83673a7063414fe1e17415d138f58da8;hp=710496d84e25d8e50d607586718a1ac418dd90f8;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/wham/src-M/initialize_p.F b/source/wham/src-M/initialize_p.F
index 710496d..9b03d11 100644
--- a/source/wham/src-M/initialize_p.F
+++ b/source/wham/src-M/initialize_p.F
@@ -62,6 +62,8 @@ C
       ihist=30
       iweight=31
       izsc=32
+C Lipidic input file for parameters range 60-79
+      iliptranpar=60
 C
 C Set default weights of the energy terms.
 C
@@ -88,8 +90,10 @@ C
       enddo
       do i=1,ntyp
 	do j=1,ntyp
-	  aa(i,j)=0.0D0
-	  bb(i,j)=0.0D0
+	  aa_lip(i,j)=0.0D0
+	  bb_lip(i,j)=0.0D0
+          aa_aq(i,j)=0.0D0
+          bb_aq(i,j)=0.0D0
 	  augm(i,j)=0.0D0
 	  sigma(i,j)=0.0D0
 	  r0(i,j)=0.0D0
@@ -104,9 +108,13 @@ C
 	sigii(i)=0.0D0
 	rr0(i)=0.0D0
 	a0thet(i)=0.0D0
-	do j=1,2
-	  athet(j,i)=0.0D0
-	  bthet(j,i)=0.0D0
+        do j=1,2
+         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
@@ -132,15 +140,37 @@ C
       enddo
       nlob(ntyp1)=0
       dsc(ntyp1)=0.0D0
-      do i=1,maxtor
-	itortyp(i)=0
-	do j=1,maxtor
-	  do k=1,maxterm
-	    v1(k,j,i)=0.0D0
-	    v2(k,j,i)=0.0D0
+      do i=-maxtor,maxtor
+        itortyp(i)=0
+       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
@@ -158,6 +188,7 @@ C Initialize the bridge arrays
       do i=1,maxres
 	ihpb(i)=0
 	jhpb(i)=0
+        dyn_ss_mask(i)=.false.
       enddo
 C
 C Initialize timing.
@@ -219,27 +250,35 @@ c-------------------------------------------------------------------------
       include 'COMMON.WEIGHTS'
       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",
-     &   "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T"/
+     &   "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T","ELIPTRAN",
+     &   "EAFM","ETHETC"/
       data wname /
      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
-     &   "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC"/
+     &   "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
+     &   "WLIPTRAN","WAFM","WTHETC"/
       data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
      &    1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,1.0d0,
-     &    0.0d0,0.0/
-      data nprint_ene /21/
+     &    0.0d0,0.0,0.0d0,0.0d0,0.0d0/
+      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
@@ -296,6 +335,7 @@ 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.
@@ -483,6 +523,9 @@ 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,
@@ -502,10 +545,12 @@ C Partition local interactions
 #else
       loc_start=2
       loc_end=nres-1
-      ithet_start=3 
+      ithet_start=3
       ithet_end=nres
       iphi_start=nnt+3
       iphi_end=nct
+      itau_start=4
+      itau_end=nres
 #endif
       return
       end