X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fgeomout.F;fp=source%2Funres%2Fsrc_MD-M%2Fgeomout.F;h=0b711bd03c00c1a402f2db23fb58f9c71bd54a18;hb=8df996bdc4bc56846b3799e9a2d47c24a9273125;hp=266ad3d449e1911f29ffe84edc5702322bd1bcce;hpb=ad2687da4ea0c0ddde6c400a60c4817a689b3dff;p=unres.git

diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F
index 266ad3d..0b711bd 100644
--- a/source/unres/src_MD-M/geomout.F
+++ b/source/unres/src_MD-M/geomout.F
@@ -445,6 +445,46 @@ c-----------------------------------------------------------------
       open(istat,file=statname,access="append")
 #endif
 #endif
+       if (AFMlog.gt.0) then
+       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,$)')
+     &          itime,totT,EK,potE,totE,
+     &          rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
+     &          potEcomp(23),me
+          format1="a133"
+         else
+C          print *,'A CHUJ',potEcomp(23)
+          write (line1,'(i10,f15.2,7f12.3,i5,$)')
+     &           itime,totT,EK,potE,totE,
+     &           kinetic_T,t_bath,gyrate(),
+     &           potEcomp(23),me
+          format1="a114"
+        endif
+       else if (selfguide.gt.0) then
+       distance=0.0
+       do j=1,3
+       distance=distance+(c(j,afmend)-c(j,afmbeg))**2
+       enddo
+       distance=dsqrt(distance)
+       if (refstr) then
+         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,
+     &    f9.2,i5,$)')
+     &          itime,totT,EK,potE,totE,
+     &          rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
+     &          distance,potEcomp(23),me
+          format1="a133"
+C          print *,"CHUJOWO"
+         else
+C          print *,'A CHUJ',potEcomp(23)
+          write (line1,'(i10,f15.2,8f12.3,i5,$)')
+     &           itime,totT,EK,potE,totE,
+     &           kinetic_T,t_bath,gyrate(),
+     &           distance,potEcomp(23),me
+          format1="a114"
+        endif
+       else
        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,$)')
@@ -457,6 +497,7 @@ c-----------------------------------------------------------------
      &           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),