X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Finitialize_p.F;h=b4598e12532f89f5021512ed18919fa9f39c1264;hb=d6044e422fadc338f33bb4111e4f18f00f7c7a37;hp=c890e096c3bb0c534b977133ed1c5cc6ce836253;hpb=afb3d0e4cd5a4a69ed99428f72e2858bfe627aeb;p=unres.git

diff --git a/source/wham/src-M/initialize_p.F b/source/wham/src-M/initialize_p.F
index c890e09..b4598e1 100644
--- a/source/wham/src-M/initialize_p.F
+++ b/source/wham/src-M/initialize_p.F
@@ -62,6 +62,9 @@ C
       ihist=30
       iweight=31
       izsc=32
+      itube=45
+C Lipidic input file for parameters range 60-79
+      iliptranpar=60
 C
 C Set default weights of the energy terms.
 C
@@ -88,8 +91,10 @@ 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
@@ -245,6 +250,7 @@ c-------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.WEIGHTS'
       include 'COMMON.FFIELD'
+      include 'COMMON.SHIELD'
       data restyp /
      &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
      & 'DSG','DGN','DSN','DTH',
@@ -262,17 +268,19 @@ c-------------------------------------------------------------------------
      &   "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","EMPTY","ETUBE"/
       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","WSHIELD","WTUBE"/
       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/
+     &    0.0d0,0.0,0.0d0,0.0d0,0.0d0,0.0d0,0.0d0/
+      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/
+     &  16,15,17,20,21,24,22,23,1,25/
       end 
 c---------------------------------------------------------------------------
       subroutine init_int_table
@@ -520,6 +528,9 @@ C Partition local interactions
       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,
@@ -539,12 +550,14 @@ 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
+      itube_start=1
+      itube_end=nres-1
 #endif
       return
       end