X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Finitialize_p.F;h=bb87d16379738ef6794daba6b8ea1d646357ec51;hb=d09b54932dd8b227a90f50766bae56f6bf66189c;hp=bdc3269d40364c40a5665c0ff4c0dbb79df0ca11;hpb=29c2a95f7c3afbc83690ae6148c805a3572dc3fd;p=unres.git

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index bdc3269..bb87d16 100644
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -119,6 +119,16 @@ C
       icsa_in=40
 crc for ifc error 118
       icsa_pdb=42
+      itorkcc=43
+      ithetkcc=44
+C Lipidic input file for parameters range 60-79
+      iliptranpar=60
+C input file for transfer sidechain and peptide group inside the
+C lipidic environment if lipid is implicite
+
+C DNA input files for parameters range 80-99
+C Suger input files for parameters range 100-119
+C All-atom input files for parameters range 120-149
 C
 C Set default weights of the energy terms.
 C
@@ -146,8 +156,10 @@ c      call memmon_print_usage()
       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
@@ -245,6 +257,32 @@ C Initialize the bridge arrays
 	ihpb(i)=0
 	jhpb(i)=0
       enddo
+C Initialize correlation arrays
+      do i=1,maxres
+       do k=1,2
+        b1(k,i)=0.0
+        b2(k,i)=0.0
+        b1tilde(k,i)=0.0
+c        b2tilde(k,i)=0.0
+        do j=1,2
+C        CC(j,k,i)=0.0
+C        Ctilde(j,k,i)=0.0
+C        DD(j,k,i)=0.0
+C        Dtilde(j,k,i)=0.0
+        EE(j,k,i)=0.0
+        enddo
+       enddo
+      enddo
+      do i=-maxtor,maxtor
+       do k=1,2
+        do j=1,2
+        CC(j,k,i)=0.0
+        Ctilde(j,k,i)=0.0
+        DD(j,k,i)=0.0
+        Dtilde(j,k,i)=0.0
+        enddo
+      enddo
+      enddo
 C
 C Initialize timing.
 C
@@ -267,8 +305,8 @@ C
 C Initialize constants used to split the energy into long- and short-range
 C components
 C
-      r_cut=2.0d0
-      rlamb=0.3d0
+C      r_cut=2.0d0
+C      rlamb=0.3d0
 #ifndef SPLITELE
       nprint_ene=nprint_ene-1
 #endif
@@ -297,14 +335,16 @@ 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 ",
-     &   "ESTR ","EVDW2_14 ","UCONST ", "      ","ESCCOR"/
+     &   "ESTR ","EVDW2_14 ","UCONST ", "      ","ESCCOR",
+     &    "ELIPTRAN", "EAFM", "ETHETCNSTR", " "/
       data wname /
      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
-     &   "WSTRAIN","WVDWPP","WBOND","SCAL14","     ","    ","WSCCOR"/
+     &   "WSTRAIN","WVDWPP","WBOND","SCAL14","     ","    ","WSCCOR",
+     &    "WLT", "WAFM", "WTHETCNSR", " "/
       data nprint_ene /20/
       data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,
-     & 21,0/
+     & 21,0,22,23,24,25/
       end 
 c---------------------------------------------------------------------------
       subroutine init_int_table
@@ -618,6 +658,8 @@ C Partition local interactions
       call int_bounds(nct-nnt,ibondp_start,ibondp_end) 
       ibondp_start=ibondp_start+nnt
       ibondp_end=ibondp_end+nnt
+      call int_bounds(nres,ilip_start,ilip_end)
+      ilip_start=ilip_start
       call int_bounds1(nres-1,ivec_start,ivec_end) 
 c      print *,"Processor",myrank,fg_rank,fg_rank1,
 c     &  " ivec_start",ivec_start," ivec_end",ivec_end
@@ -630,8 +672,8 @@ c     &  " ivec_start",ivec_start," ivec_end",ivec_end
         call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
       endif
       if (ntheta_constr.eq.0) then
-        idihconstr_start=1
-        idihconstr_end=0
+        ithetaconstr_start=1
+        ithetaconstr_end=0
       else
         call int_bounds
      &  (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
@@ -1147,13 +1189,16 @@ c        write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
       ibond_start=2
       ibond_end=nres-1
       ibondp_start=nnt
-      ibondp_end=nct-1
+C      ibondp_end=nct-1
+      ibondp_end=nct
       ivec_start=1
       ivec_end=nres-1
       iset_start=3
       iset_end=nres+1
       iint_start=2
       iint_end=nres-1
+      ilip_start=1
+      ilip_end=nres
 #endif
       return
       end