Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / source / unres / src_MD / geomout.F

diff --git a/source/unres/src_MD/geomout.F b/source/unres/src_MD/geomout.F
index d26f57f..8357bdb 100644 (file)
--- a/source/unres/src_MD/geomout.F
+++ b/source/unres/src_MD/geomout.F
@@ -110,7 +110,8 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
         write (iunit,30) ica(nct),ica(nct)+1
       endif
       do i=1,nss
-        write (iunit,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
+c trzeba uporzdkowac 
+c        write (iunit,30) ica(ihpb(i))+1,ica(jhpb(i))+1
       enddo
       write (iunit,'(a6)') 'ENDMDL'     
   10  FORMAT ('ATOM',I7,'  CA  ',A3,I6,4X,3F8.3,f15.3)
@@ -562,6 +563,12 @@ c-----------------------------------------------------------------
            line2=' '
         endif
         if (print_compon) then
+          if(itime.eq.0) then
+           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
+     &                                                     ",20a12)"
+           write (istat,format) "#","",
+     &      (ename(print_order(i)),i=1,nprint_ene)
+          endif
           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
      &                                                     ",20f12.3)"
           write (istat,format) line1,line2,