Added putting secondary-structure information to the pdbfiles generated by xdrf2pdb...

[unres.git] / source / xdrfpdb / src / xdrf2pdb.F

diff --git a/source/xdrfpdb/src/xdrf2pdb.F b/source/xdrfpdb/src/xdrf2pdb.F
index 592d552..1f7ce8e 100644 (file)
--- a/source/xdrfpdb/src/xdrf2pdb.F
+++ b/source/xdrfpdb/src/xdrf2pdb.F
@@ -3,6 +3,7 @@
       include 'COMMON.CHAIN'
       include 'COMMON.INTERACT'
       include 'COMMON.SBRIDGE'
+      include 'COMMON.DISTFIT'
       real*4 coord(3,2*maxres)
       real*4 prec,time,potE,uconst,t_bath,qfrag(100)
       real*8 etot
@@ -94,37 +95,44 @@
       if (itype(nres).eq.21) nct = nres-1
       print *,"nnt",nnt," nct",nct
       print *,"file",arg
+      do i=nnt,nct
+        if (itype(i).ne.20) then
+          itel(i)=1
+        else
+          itel(i)=2
+        endif 
+      enddo
       call xdrfopen(ixdrf,arg, "r", iret)
       if (iret.eq.0) stop
-      print *,"iret",iret
-      print *,"is",is," ie",ie
+c      print *,"iret",iret
+c      print *,"is",is," ie",ie
       kk = 0
       do while(is.eq.0 .or. kk.lt.ie) 
        call xdrffloat(ixdrf, time, iret)
-       print *,"time",time," iret",iret
+c       print *,"time",time," iret",iret
        if(iret.eq.0) exit
        kk = kk + 1
        call xdrffloat(ixdrf, potE, iret)
        call xdrffloat(ixdrf, uconst, iret)
-       print *,"potE",potE," uconst",uconst
+c       print *,"potE",potE," uconst",uconst
 #ifdef NEWUNRES
        call xdrffloat(ixdrf, uconst_back, iret)
-       print *,"uconst_back",uconst_back
+c       print *,"uconst_back",uconst_back
 #endif
        call xdrffloat(ixdrf, t_bath, iret)
-       print *,"t_bath",t_bath
+c       print *,"t_bath",t_bath
        call xdrfint(ixdrf, nss, iret) 
        do j=1,nss
         call xdrfint(ixdrf, ihpb(j), iret)
         call xdrfint(ixdrf, jhpb(j), iret)
        enddo
-       print *,"nss",nss
-       print *,"   ",(ihpb(j),"-",jhpb(j),j=1,nss)
+c       print *,"nss",nss
+c       print *,"   ",(ihpb(j),"-",jhpb(j),j=1,nss)
        call xdrfint(ixdrf, nfrag, iret)
        do i=1,nfrag
         call xdrffloat(ixdrf, qfrag(i), iret)
        enddo
-       print *,"nfrag",nfrag
+c       print *,"nfrag",nfrag
        prec=10000.0
 
        isize=0
@@ -167,6 +175,9 @@ c Calculate the CM
          enddo
          etot=potE
          write (tytul,'(a,i6)') "Structure",kk
+#ifdef SECONDARY
+         call secondary2(.false.)
+#endif
          call pdbout(etot,tytul,9)
        endif
       enddo