removal of CSA from MD version of code

[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 460b7be..69d7802 100644 (file)
--- a/source/unres/src_MD/geomout.F
+++ b/source/unres/src_MD/geomout.F
@@ -406,16 +406,30 @@ c-----------------------------------------------------------------
 #endif
        if (refstr) then
          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
+        if(tnp .or. tnp1 .or. tnh) then
+        write (line1,'(i10,f15.2,3f12.3,f12.6,f7.2,4f6.3,3f12.3,i5,$)')
+     &          itime,totT,EK,potE,totE,hhh,
+     &          rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
+          format1="a145"
+        else
           write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
      &          itime,totT,EK,potE,totE,
      &          rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
           format1="a133"
+        endif
+       else
+        if(tnp .or. tnp1 .or. tnh) then
+          write (line1,'(i10,f15.2,7f12.3,f12.6,i5,$)')
+     &           itime,totT,EK,potE,totE,hhh,
+     &           amax,kinetic_T,t_bath,gyrate(),me
+          format1="a126"
         else
           write (line1,'(i10,f15.2,7f12.3,i5,$)')
      &           itime,totT,EK,potE,totE,
      &           amax,kinetic_T,t_bath,gyrate(),me
           format1="a114"
         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),