X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Finitialize_p.F;h=696a931c049e5fd164950fe9d59a75a07b35dbf8;hb=e12c8db731e266c6e38b2f5883f3ae7c15bbfb98;hp=da0d3f9019b0ccefe24e576f091b6454a20c823b;hpb=d101c97dea752458d76055fdbae49c26fff03c1f;p=unres.git

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index da0d3f9..696a931 100644
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -119,6 +119,9 @@ C
       icsa_in=40
 crc for ifc error 118
       icsa_pdb=42
+      itorkcc=43
+      ithetkcc=44
+      itube=45
 C Lipidic input file for parameters range 60-79
       iliptranpar=60
 C input file for transfer sidechain and peptide group inside the
@@ -333,14 +336,16 @@ 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
@@ -656,6 +661,10 @@ C Partition local interactions
       ibondp_end=ibondp_end+nnt
       call int_bounds(nres,ilip_start,ilip_end)
       ilip_start=ilip_start
+      ilip_end=ilip_end
+      call int_bounds(nres-1,itube_start,itube_end)
+      itube_start=itube_start
+      itube_end=itube_end     
       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
@@ -668,8 +677,8 @@ 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)
@@ -751,7 +760,7 @@ c      nlen=nres-nnt+1
         iaux=iphi1_end-iphi1_start+1
         call MPI_Allgather(iaux,1,MPI_INTEGER,iphi1_count(0),1,
      &    MPI_INTEGER,FG_COMM,IERROR)
-        do i=0,maxprocs-1
+        do i=0,max_fg_procs-1
           do j=1,maxres
             ielstart_all(j,i)=0
             ielend_all(j,i)=0
@@ -996,9 +1005,15 @@ c          call flush(iout)
         call MPI_Group_free(cont_to_group,ierr)
         call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
         call MPI_Type_commit(MPI_UYZ,IERROR)
+        call MPI_Type_contiguous(maxcontsshi,MPI_INTEGER,MPI_I50,IERROR)
+        call MPI_Type_commit(MPI_I50,IERROR)
         call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,
      &    IERROR)
         call MPI_Type_commit(MPI_UYZGRAD,IERROR)
+         impishi=maxcontsshi*3
+        call MPI_Type_contiguous(impishi,MPI_DOUBLE_PRECISION,
+     &   MPI_SHI,IERROR)
+        call MPI_Type_commit(MPI_SHI,IERROR)
         call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
         call MPI_Type_commit(MPI_MU,IERROR)
         call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)
@@ -1195,6 +1210,9 @@ C      ibondp_end=nct-1
       iint_end=nres-1
       ilip_start=1
       ilip_end=nres
+      itube_start=1
+      itube_end=nres
+
 #endif
       return
       end