X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fgeomout.F;h=fff3d14d72aff409d9a4a2e6bdf1d64c9456a79d;hb=793b5c90815f60dcc4f63f877312ae38709e3def;hp=69d780298dde2e96812c403d7bb540308ee7227c;hpb=e11674c0a2345839beaea75df0a4c17f517e16c7;p=unres.git

diff --git a/source/unres/src_MD/geomout.F b/source/unres/src_MD/geomout.F
index 69d7802..fff3d14 100644
--- 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)
@@ -444,6 +445,12 @@ 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,