update

[unres.git] / source / unres / src_MD-M-SAXS-homology / geomout.F

diff --git a/source/unres/src_MD-M-SAXS-homology/geomout.F b/source/unres/src_MD-M-SAXS-homology/geomout.F
index 5a87424..a5247e8 100644 (file)
--- a/source/unres/src_MD-M-SAXS-homology/geomout.F
+++ b/source/unres/src_MD-M-SAXS-homology/geomout.F
@@ -453,14 +453,14 @@ c-----------------------------------------------------------------
        if (refstr) then
          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
           write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,4f12.3,i5,$)')
-     &          itime,totT,EK,potE,totE,
+     &          itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
      &          rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
      &          potEcomp(23),me
           format1="a133"
          else
 C          print *,'A CHUJ',potEcomp(23)
           write (line1,'(i10,f15.2,7f12.3,i5,$)')
-     &           itime,totT,EK,potE,totE,
+     &           itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
      &           kinetic_T,t_bath,gyrate(),
      &           potEcomp(23),me
           format1="a114"
@@ -475,7 +475,7 @@ C          print *,'A CHUJ',potEcomp(23)
          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
           write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,f12.3,f10.1,2f8.2,
      &    f9.3,i5,$)')
-     &          itime,totT,EK,potE,totE,
+     &          itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
      &          rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
      &          distance,potEcomp(23),me
           format1="a133"
@@ -483,7 +483,7 @@ C          print *,"CHUJOWO"
          else
 C          print *,'A CHUJ',potEcomp(23)
           write (line1,'(i10,f15.2,8f12.3,i5,$)')
-     &           itime,totT,EK,potE,totE,
+     &           itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
      &           kinetic_T,t_bath,gyrate(),
      &           distance,potEcomp(23),me
           format1="a114"
@@ -492,12 +492,12 @@ C          print *,'A CHUJ',potEcomp(23)
        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,$)')
-     &          itime,totT,EK,potE,totE,
+     &          itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
      &          rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
           format1="a133"
         else
           write (line1,'(i10,f15.2,7f12.3,i5,$)')
-     &           itime,totT,EK,potE,totE,
+     &           itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
      &           amax,kinetic_T,t_bath,gyrate(),me
           format1="a114"
         endif