Merge branch 'multichain' into lipid

[unres.git] / source / unres / src_MD-M / initialize_p.F

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index 33b33a4..7ee3e42 100644 (file)
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -119,6 +119,14 @@ C
       icsa_in=40
 crc for ifc error 118
       icsa_pdb=42
+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 +154,10 @@ 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
@@ -246,20 +256,30 @@ C Initialize the bridge arrays
        jhpb(i)=0
       enddo
 C Initialize correlation arrays
-      do i=-maxtor,maxtor
+      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
-        EE(j,k,i)=0.0
         enddo
-       enddo
+      enddo
       enddo
 C
 C Initialize timing.
@@ -632,6 +652,8 @@ 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
@@ -1157,6 +1179,8 @@ C      ibondp_end=nct-1
       iset_end=nres+1
       iint_start=2
       iint_end=nres-1
+      ilip_start=1
+      ilip_end=nres
 #endif
       return
       end