X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fgeomout.F;h=6f598fd19c1e2f4549ac53bb4003e211820f5d0f;hb=c8b71b34ec6b864cc5db11cc5c0d95349a9b5cef;hp=c6a3944cbb74cb0bde09d92dcd169d6bd116a223;hpb=09cef8a826bd79949bdefd4f8b5dae831a04979e;p=unres.git

diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F
index c6a3944..6f598fd 100644
--- a/source/unres/src_MD-M/geomout.F
+++ b/source/unres/src_MD-M/geomout.F
@@ -80,9 +80,15 @@ 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
       
@@ -124,7 +130,11 @@ 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  ',A3,1X,A1,I4,4X,3F8.3,f15.3)
@@ -279,8 +289,13 @@ 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)
@@ -322,8 +337,13 @@ 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
@@ -346,8 +366,13 @@ 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
@@ -398,6 +423,7 @@ c-----------------------------------------------------------------
       include 'COMMON.SBRIDGE'
       include 'COMMON.DISTFIT'
       include 'COMMON.MD'
+      include 'COMMON.REMD'
       include 'COMMON.SETUP'
       integer itime
       double precision energia(0:n_ene)
@@ -441,6 +467,12 @@ 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,