X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Finitialize_p.F;h=4d927524b6dfa82d5f3b7061d73314f797588546;hb=0f510269abe829e455e884373949f27f5d16078d;hp=7ee3e423e25fc6646332f4b8685e6df13cc65e6f;hpb=c7a96454a5265471d175bbe066071ac41c8b55c3;p=unres.git

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index 7ee3e42..4d92752 100644
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -180,7 +180,7 @@ c      call memmon_print_usage()
           enddo
          enddo
         enddo
-        do j=0,3
+	do j=0,3
 	  polthet(j,i)=0.0D0
         enddo
 	do j=1,3
@@ -205,16 +205,16 @@ c      call memmon_print_usage()
       nlob(ntyp1)=0
       dsc(ntyp1)=0.0D0
       do i=-maxtor,maxtor
-        itortyp(i)=0
+	itortyp(i)=0
 cc      write (iout,*) "TU DOCHODZE",i,itortyp(i)
        do iblock=1,2
         do j=-maxtor,maxtor
-          do k=1,maxterm
+	  do k=1,maxterm
             v1(k,j,i,iblock)=0.0D0
             v2(k,j,i,iblock)=0.0D0
           enddo
         enddo
-        enddo
+      enddo
       enddo
       do iblock=1,2
        do i=-maxtor,maxtor
@@ -333,14 +333,16 @@ 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","Eafmforce","Ehomology"/
       data wname /
      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
-     &   "WSTRAIN","WVDWPP","WBOND","SCAL14","     ","    ","WSCCOR"/
-      data nprint_ene /20/
+     &   "WSTRAIN","WVDWPP","WBOND","SCAL14","     ","    ","WSCCOR",
+     &    "Wliptran","     ","EHOMO"/
+      data nprint_ene /21/
       data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,
-     & 21,0/
+     & 21,24,22,23,0/
       end 
 c---------------------------------------------------------------------------
       subroutine init_int_table
@@ -1451,9 +1453,12 @@ c------------------------------------------------------------------------------
       include 'COMMON.SBRIDGE'
       include 'COMMON.IOUNITS'
       include 'COMMON.SETUP'
+      include 'COMMON.CONTROL'
+c      write(2,*)"hpb_partition: nhpb=",nhpb
 #ifdef MPI
       call int_bounds(nhpb,link_start,link_end)
-      write (iout,*) 'Processor',fg_rank,' CG group',kolor,
+      if (.not. out1file) 
+     &  write (iout,*) 'Processor',fg_rank,' CG group',kolor,
      &  ' absolute rank',MyRank,
      &  ' nhpb',nhpb,' link_start=',link_start,
      &  ' link_end',link_end
@@ -1461,5 +1466,49 @@ c------------------------------------------------------------------------------
       link_start=1
       link_end=nhpb
 #endif
+c      write(2,*)"hpb_partition: link_start=",nhpb," link_end=",link_end
+      return
+      end
+c------------------------------------------------------------------------------
+      subroutine homology_partition
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+#ifdef MPI
+      include 'mpif.h'
+#endif
+      include 'COMMON.SBRIDGE'
+      include 'COMMON.IOUNITS'
+      include 'COMMON.SETUP'
+      include 'COMMON.CONTROL'
+      include 'COMMON.MD'
+      include 'COMMON.INTERACT'
+cd      write(iout,*)"homology_partition: lim_odl=",lim_odl,
+cd     &   " lim_dih",lim_dih
+#ifdef MPI
+      if (me.eq.king .or. .not. out1file) write (iout,*) "MPI"
+      call int_bounds(lim_odl,link_start_homo,link_end_homo)
+      call int_bounds(lim_dih-nnt+1,idihconstr_start_homo,
+     &  idihconstr_end_homo)
+      idihconstr_start_homo=idihconstr_start_homo+nnt-1
+      idihconstr_end_homo=idihconstr_end_homo+nnt-1
+      if (me.eq.king .or. .not. out1file) 
+     &  write (iout,*) 'Processor',fg_rank,' CG group',kolor,
+     &  ' absolute rank',MyRank,
+     &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
+     &  ' link_end',link_end_homo,' lim_dih',lim_dih,
+     &  ' idihconstr_start_homo',idihconstr_start_homo,
+     &  ' idihconstr_end_homo',idihconstr_end_homo
+#else
+      write (iout,*) "Not MPI"
+      link_start_homo=1
+      link_end_homo=lim_odl
+      idihconstr_start_homo=nnt
+      idihconstr_end_homo=lim_dih
+      write (iout,*) 
+     &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
+     &  ' link_end',link_end_homo,' lim_dih',lim_dih,
+     &  ' idihconstr_start_homo',idihconstr_start_homo,
+     &  ' idihconstr_end_homo',idihconstr_end_homo
+#endif
       return
       end