X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fgeomout.F;h=29e35297dde2196544316b150d69eb3cf0f5c2d6;hb=93772c7c1a019e9391940930dbd21052ce038b49;hp=460b7be80c197f24a63d32ba5bae0f9e5ace9ef4;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/unres/src_MD/geomout.F b/source/unres/src_MD/geomout.F
index 460b7be..29e3529 100644
--- a/source/unres/src_MD/geomout.F
+++ b/source/unres/src_MD/geomout.F
@@ -130,7 +130,7 @@ C format.
       include 'COMMON.IOUNITS'
       include 'COMMON.HEADER'
       include 'COMMON.SBRIDGE'
-      character*32 tytul,fd
+      character*50 tytul,fd
       character*3 zahl
       character*6 res_num,pom,ucase
 #ifdef AIX
@@ -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),