correction for idihconstr_end_homo, no differ in wham now

[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 b71e9e6..91a8b83 100644 (file)
--- 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
@@ -1482,10 +1487,10 @@ 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,
+      call int_bounds(lim_dih,idihconstr_start_homo,
      &  idihconstr_end_homo)
-      idihconstr_start_homo=idihconstr_start_homo+nnt-1
-      idihconstr_end_homo=idihconstr_end_homo+nnt-1
+      idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
+      idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
       if (me.eq.king .or. .not. out1file) 
      &  write (iout,*) 'Processor',fg_rank,' CG group',kolor,
      &  ' absolute rank',MyRank,
@@ -1497,8 +1502,8 @@ cd     &   " lim_dih",lim_dih
       write (iout,*) "Not MPI"
       link_start_homo=1
       link_end_homo=lim_odl
-      idihconstr_start_homo=nnt
-      idihconstr_end_homo=lim_dih
+      idihconstr_start_homo=nnt+3
+      idihconstr_end_homo=lim_dih+nnt-1+3
       write (iout,*) 
      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
      &  ' link_end',link_end_homo,' lim_dih',lim_dih,