X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fgeomout.F;h=f27391bf0f4558c4c0cdb487dd8af5cee904335e;hb=ae15216391f78f0fd2ad467278eeab345c3ad995;hp=0a46b142a2193b30158142daa4241390fe8edfe4;hpb=6faa406438bff5968dc4a386929745cfaf554352;p=unres.git

diff --git a/source/unres/src_MD/geomout.F b/source/unres/src_MD/geomout.F
index 0a46b14..f27391b 100644
--- a/source/unres/src_MD/geomout.F
+++ b/source/unres/src_MD/geomout.F
@@ -9,7 +9,7 @@
       include 'COMMON.SBRIDGE'
       include 'COMMON.DISTFIT'
       include 'COMMON.MD'
-      character*50 tytul
+      character*(*) tytul
       dimension ica(maxres)
       write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
 cmodel      write (iunit,'(a5,i6)') 'MODEL',1
@@ -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)
@@ -274,8 +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)
@@ -317,8 +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
@@ -341,8 +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