X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fgeomout.F;h=81f8db4ffb3058f7fbfce05571df31bdec6bbe69;hb=050ed1574772b7d2bdee4225feda68c312beca75;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..81f8db4 100644
--- a/source/unres/src_MD/geomout.F
+++ b/source/unres/src_MD/geomout.F
@@ -23,7 +23,7 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
      &           restyp(iti),hfrag(1,j)-1,
      &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
         else
-             write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)') 
+           write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)')
      &           'HELIX',j,'H',j,
      &           restyp(iti),hfrag(1,j)-1,
      &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
@@ -79,9 +79,15 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
 
       if (nss.gt.0) then
         do i=1,nss
+         if (dyn_ss) then
           write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)') 
-     &         'SSBOND',i,'CYS',ihpb(i)-1-nres,
-     &                    'CYS',jhpb(i)-1-nres
+     &         'SSBOND',i,'CYS',idssb(i)-nnt+1,
+     &                    'CYS',jdssb(i)-nnt+1
+         else
+          write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)') 
+     &         'SSBOND',i,'CYS',ihpb(i)-nnt+1-nres,
+     &                    'CYS',jhpb(i)-nnt+1-nres
+         endif
         enddo
       endif
       
@@ -110,7 +116,11 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
         write (iunit,30) ica(nct),ica(nct)+1
       endif
       do i=1,nss
+       if (dyn_ss) then
+        write (iunit,30) ica(idssb(i))+1,ica(jdssb(i))+1
+       else
         write (iunit,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
+       endif
       enddo
       write (iunit,'(a6)') 'ENDMDL'     
   10  FORMAT ('ATOM',I7,'  CA  ',A3,I6,4X,3F8.3,f15.3)
@@ -264,8 +274,13 @@ c----------------------------------------------------------------
       open(icart,file=cartname,access="append")
 #endif
       write (icart,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
-      write (icart,'(i4,$)')
+      if (dyn_ss) then
+       write (icart,'(i4,$)')
+     &   nss,(idssb(j)+nres,jdssb(j)+nres,j=1,nss)       
+      else
+       write (icart,'(i4,$)')
      &   nss,(ihpb(j),jhpb(j),j=1,nss)
+       endif
        write (icart,'(i4,20f7.4)') nfrag+npair+3*nfrag_back,
      & (qfrag(i),i=1,nfrag),(qpair(i),i=1,npair),
      & (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
@@ -307,8 +322,13 @@ c-----------------------------------------------------------------
       call xdrffloat_(ixdrf, real(t_bath), iret)
       call xdrfint_(ixdrf, nss, iret) 
       do j=1,nss
+       if (dyn_ss) then
+        call xdrfint_(ixdrf, idssb(j)+nres, iret)
+        call xdrfint_(ixdrf, jdssb(j)+nres, iret)
+       else
         call xdrfint_(ixdrf, ihpb(j), iret)
         call xdrfint_(ixdrf, jhpb(j), iret)
+       endif
       enddo
       call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
       do i=1,nfrag
@@ -331,8 +351,13 @@ c-----------------------------------------------------------------
       call xdrffloat(ixdrf, real(t_bath), iret)
       call xdrfint(ixdrf, nss, iret) 
       do j=1,nss
+       if (dyn_ss) then
+        call xdrfint(ixdrf, idssb(j)+nres, iret)
+        call xdrfint(ixdrf, jdssb(j)+nres, iret)
+       else
         call xdrfint(ixdrf, ihpb(j), iret)
         call xdrfint(ixdrf, jhpb(j), iret)
+       endif
       enddo
       call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
       do i=1,nfrag
@@ -406,16 +431,30 @@ 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),
@@ -430,6 +469,12 @@ c-----------------------------------------------------------------
            line2=' '
         endif
         if (print_compon) then
+          if(itime.eq.0) then
+           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
+     &                                                     ",20a12)"
+           write (istat,format) "#","",
+     &      (ename(print_order(i)),i=1,nprint_ene)
+          endif
           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
      &                                                     ",20f12.3)"
           write (istat,format) line1,line2,