X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fgeomout.F;h=3ad391207acbb56b4cc721f0f4fd23e6de79ac62;hb=12cbc12a29258591c69825ec212046c31733e5a2;hp=51fe4adcef83e6dfb51e5c931f237b760f4a4390;hpb=a0f6fbb2000f42d8b07a781e01f1cecc826004d1;p=unres.git

diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F
index 51fe4ad..3ad3912 100644
--- 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.21) 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
@@ -114,15 +115,16 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
      &      vtot(i+nres)
         endif
         endif
+        endif
       enddo
       write (iunit,'(a)') 'TER'
       do i=nnt,nct-1
-        if (itype(i).eq.21) cycle
-        if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+        if (itype(i).eq.ntyp1) cycle
+        if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
           write (iunit,30) ica(i),ica(i+1)
-        else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+        else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
           write (iunit,30) ica(i),ica(i+1),ica(i)+1
-        else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+        else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
           write (iunit,30) ica(i),ica(i)+1
         endif
       enddo
@@ -213,7 +215,7 @@ c------------------------------------------------------------------------
       include 'COMMON.TORSION'
       write (iout,'(/a)') 'Geometry of the virtual chain.'
       write (iout,'(7a)') '  Res  ','         d','     Theta',
-     & '       Phi','       Dsc','     Alpha','      Omega'
+     & '     Gamma','       Dsc','     Alpha','      Beta '
       do i=1,nres
 	iti=itype(i)
         write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i),
@@ -283,6 +285,7 @@ c----------------------------------------------------------------
       include 'COMMON.DISTFIT'
       include 'COMMON.MD'
       double precision time
+      write (iout,*) "cartout: cartname ",cartname
 #if defined(AIX) || defined(PGI)
       open(icart,file=cartname,position="append")
 #else
@@ -423,6 +426,7 @@ c-----------------------------------------------------------------
       include 'COMMON.SBRIDGE'
       include 'COMMON.DISTFIT'
       include 'COMMON.MD'
+      include 'COMMON.REMD'
       include 'COMMON.SETUP'
       integer itime
       double precision energia(0:n_ene)
@@ -443,8 +447,48 @@ 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,$)')
      &          itime,totT,EK,potE,totE,
      &          rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
@@ -455,19 +499,29 @@ 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),
      &      (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
            write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair
      &             +21*nfrag_back
+        elseif(hremd.gt.0.or.homol_nset.gt.1) then
+           write(line2,'(i5)') iset
+           format2="a005"
         else
            format2="a001"
            line2=' '
         endif
         if (print_compon) then
+          if(itime.eq.0) then
+           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
+     &                                                     ",100a12)"
+           write (istat,format) "#","",
+     &      (ename(print_order(i)),i=1,nprint_ene)
+          endif
           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
-     &                                                     ",20f12.3)"
+     &                                                     ",100f12.3)"
           write (istat,format) line1,line2,
      &      (potEcomp(print_order(i)),i=1,nprint_ene)
         else