X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fmap.f;h=a57c6c8ec8f8f8c8da602feac9f3ea6da16e57ff;hb=3a2758de24121fb0f72bd604e2163b7a4b73a27e;hp=6ea2632d96ff7aec75a57a26ec92be2bed34a8d9;hpb=1845eb441493e1443732fcc6da5fa41873470995;p=unres.git

diff --git a/source/unres/src_MD-M/map.f b/source/unres/src_MD-M/map.f
index 6ea2632..a57c6c8 100644
--- a/source/unres/src_MD-M/map.f
+++ b/source/unres/src_MD-M/map.f
@@ -9,6 +9,7 @@
       include 'COMMON.NAMES'
       include 'COMMON.CONTROL'
       include 'COMMON.TORCNSTR'
+      include 'COMMON.HEADER'
       double precision energia(0:n_ene)
       character*5 angid(4) /'PHI','THETA','ALPHA','OMEGA'/
       double precision ang_list(10)
@@ -20,6 +21,7 @@
         write (iout,'(2a,i3,a,i3)') angid(kang(i)),' of residues ',
      &   res1(i),' to ',res2(i)
       enddo
+      write (iout,*) "outpdb",outpdb
       nmax=nstep(1)
       do i=2,nmap
         if (nmax.lt.nstep(i)) nmax=nstep(i)
@@ -55,7 +57,7 @@ Cd      write (iout,*) i,iii,(nn(j),j=1,nmap)
     5       continue
           enddo ! k
         enddo ! j
-        call chainbuild
+        call chainbuild_extconf
         if (minim) then 
          call geom_to_var(nvar,x)
          call minimize(etot,x,iretcode,nfun)
@@ -80,6 +82,7 @@ c         call intout
 c        write (iout,'(6(1pe15.5))') (ang_list(k),k=1,nmap),etot,gnorm
         write (istat,'(30e15.5)') (ang_list(k),k=1,nmap),
      &   (energia(print_order(ii)),ii=1,nprint_ene),etot,gnorm
+        if (outpdb) call pdbout(etot,titel(:50),ipdb)
 c        write (iout,*) 'POINT',I,' ANGLES:',(ang_list(k),k=1,nmap)
 c        call intout
 c        call enerprint(energia)