Ehomology printout with PRINT_COMPON

diff --git a/source/unres/src_MD-M/DIMENSIONS b/source/unres/src_MD-M/DIMENSIONS
index 9ac2264..22c4844 100644 (file)
--- a/source/unres/src_MD-M/DIMENSIONS
+++ b/source/unres/src_MD-M/DIMENSIONS
@@ -95,7 +95,7 @@ C Max. number of conformations in the pool
       parameter (max_pool=10)
 C Number of energy components
       integer n_ene,n_ene2
-      parameter (n_ene=23,n_ene2=2*n_ene)
+      parameter (n_ene=24,n_ene2=2*n_ene)
 C Number of threads in deformation
       integer max_thread,max_thread2
       parameter (max_thread=4,max_thread2=2*max_thread)     

diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F
index 09cc511..3ad3912 100644 (file)
--- a/source/unres/src_MD-M/geomout.F
+++ b/source/unres/src_MD-M/geomout.F
@@ -113,7 +113,7 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
           write (iunit,20) iatom,restyp(iti),chainid(ichain),
      &      ires,(c(j,nres+i),j=1,3),
      &      vtot(i+nres)
-         endif
+        endif
         endif
         endif
       enddo
@@ -215,7 +215,7 @@ c------------------------------------------------------------------------
       include 'COMMON.TORSION'
       write (iout,'(/a)') 'Geometry of the virtual chain.'
       write (iout,'(7a)') '  Res  ','         d','     Theta',
-     & '     Gamma','       Dsc','     Alpha','      Beta'
+     & '     Gamma','       Dsc','     Alpha','      Beta '
       do i=1,nres
        iti=itype(i)
         write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i),
@@ -285,6 +285,7 @@ c----------------------------------------------------------------
       include 'COMMON.DISTFIT'
       include 'COMMON.MD'
       double precision time
+      write (iout,*) "cartout: cartname ",cartname
 #if defined(AIX) || defined(PGI)
       open(icart,file=cartname,position="append")
 #else
@@ -425,6 +426,7 @@ c-----------------------------------------------------------------
       include 'COMMON.SBRIDGE'
       include 'COMMON.DISTFIT'
       include 'COMMON.MD'
+      include 'COMMON.REMD'
       include 'COMMON.SETUP'
       integer itime
       double precision energia(0:n_ene)
@@ -453,7 +455,7 @@ c-----------------------------------------------------------------
      &          rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
      &          potEcomp(23),me
           format1="a133"
-         else
+       else
 C          print *,'A CHUJ',potEcomp(23)
           write (line1,'(i10,f15.2,7f12.3,i5,$)')
      &           itime,totT,EK,potE,totE,
@@ -485,7 +487,7 @@ C          print *,'A CHUJ',potEcomp(23)
           format1="a114"
         endif
        else
-       if (refstr) then
+        if (refstr) then
          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
           write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
      &          itime,totT,EK,potE,totE,
@@ -497,20 +499,29 @@ C          print *,'A CHUJ',potEcomp(23)
      &           amax,kinetic_T,t_bath,gyrate(),me
           format1="a114"
         endif
-        endif
+       endif
         if(usampl.and.totT.gt.eq_time) then
            write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back,
      &      (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair),
      &      (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
            write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair
      &             +21*nfrag_back
+        elseif(hremd.gt.0.or.homol_nset.gt.1) then
+           write(line2,'(i5)') iset
+           format2="a005"
         else
            format2="a001"
            line2=' '
         endif
         if (print_compon) then
+          if(itime.eq.0) then
+           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
+     &                                                     ",100a12)"
+           write (istat,format) "#","",
+     &      (ename(print_order(i)),i=1,nprint_ene)
+          endif
           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
-     &                                                     ",20f12.3)"
+     &                                                     ",100f12.3)"
           write (istat,format) line1,line2,
      &      (potEcomp(print_order(i)),i=1,nprint_ene)
         else

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index b71e9e6..4d92752 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