Merge branch 'devel' into AFM

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

diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F
index 6f598fd..eed41a2 100644 (file)
--- a/source/unres/src_MD-M/geomout.F
+++ b/source/unres/src_MD-M/geomout.F
@@ -97,7 +97,7 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
       ires=0
       do i=nnt,nct
         iti=itype(i)
-        if (iti.eq.ntyp1) then
+        if ((iti.eq.ntyp1).and.((itype(i+1)).eq.ntyp1)) then
           ichain=ichain+1
           ires=0
           write (iunit,'(a)') 'TER'
@@ -105,6 +105,7 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
         ires=ires+1
         iatom=iatom+1
         ica(i)=iatom
+        if (iti.ne.ntyp1) then
         write (iunit,10) iatom,restyp(iti),chainid(ichain),
      &     ires,(c(j,i),j=1,3),vtot(i)
         if (iti.ne.10) then
@@ -112,6 +113,7 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
           write (iunit,20) iatom,restyp(iti),chainid(ichain),
      &      ires,(c(j,nres+i),j=1,3),
      &      vtot(i+nres)
+         endif
         endif
         endif
       enddo
@@ -444,6 +446,46 @@ 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,$)')
@@ -456,6 +498,7 @@ 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),