# Copyright (c) 2002-08 Peter Guntert. All rights reserved.
## 7MACROS: overview - CYANA macro
##
## Parameters: file=<filename>.ovw            (default: <blank>)
##             structures=<integer>           (default: 0)
##             range=<string>                 (default: <blank>)
##             reference=<string>             (default: <blank>)
##             significant=<integer>          (default: -1)
##             hbond=<integer>                (default: -1)
##             mode=sum|average|rms           (default: rms)
##             ang
##             cor
##             pdb
##             mean
##             details
##
## Sorts the selected structures with regard to their target function value
## and creates an overview file name.ovw for the first n of these structures.
## If the name parameter is not specified and if a variable with name name is
## defined, then its value is used as name.
## Pair-wise RMSDs are calculated for the given residue range (see command
## rmsd). The RMSD calculation can be suppressed by setting range=-. If the
## range parameter is not specified and if a variable with name rmsdrange is
## defined, then its value is used as residue range.
## Optionally, output angle (ang), DG coordinate (cor) or PDB coordinate
## (pdb) files of the structures may be written with file names "name.ang",
## "name.cor" or "name.pdb", respectively.
## The structures may be analyzed for hydrogen bonds (option hbond), or for
## violations of steric lower distance limits (option vdw).
## Note: Because the target function is re-calculated, it is important that
## all restraints used for the calculation of the structures are present and
## that the same weights are used.
## An overview file may contain four different tables:
##      For each structure: the target function value, the numbers, sums and
## maxima of restraint violations (the output of the structure list
## command).
##      For each violated restraint: the structures in which it is violated by
## more than the corresponding cutoff value (the output of the structure
## violate command). By default, violations are shown only if they occur in
## at least one third of the conformers. To obtain a listing of all
## violations larger than the cutoffs, the option full must be set.
##      For all pairs of structures: the RMSD for the backbone and all heavy
## atoms (output of the rmsd command). By default only the average value of
## all pairwise comparisons is written. A table with the individual pairwise
## RMSD values is created only if the option full is set.

var echo i n rms rmsstd rmsmin rmsmax thisrange

syntax $macro:file=@f.ovw= structures=@i=0 range=*= reference=*= \
       significant=@i=-1 hbond=@i=-1 mode=sum|average|rms=rms \
       ang cor pdb mean details


subroutine write_overview
  var info
  if (significant.lt.0) significant=max(1,n/3)
  structure violate $mode significant=$significant
  if (details) then
    structure secondary structures=significant mode=simple
    angles flip info=none
    angles split
    print
    angles ramachandran
    print
    if (hbond.lt.0) hbond=significant
  end if
  if (hbond.gt.0) then
    structure hbond structures=hbond
    print
  end if
  range='$range'
  if (range.eq.' ') then
    range:=$external('rmsdrange')
    range='$range'
  end if
  if (n.ge.2 .and. range.ne.'-') then
    if (range.eq.' ') then
      info:=none
      overlay
      unset info
      range=selrangeshort
    end if
    rmsd range=$range reference=$reference
    overlayed:=$range
  else if (n.eq.1 .and. range.ne.'-' .and. '$reference'.ne.' ') then
    rmsd range=$range reference=$reference
    overlayed:=$range
  end if
end


if (.not.master) return
echo := off
n=nstruct
if (structures.gt.0) n=min(structures,nstruct)
if (n.eq.0) error "No structures selected."
if ('$file'.eq.' ' .and. (ang .or. cor .or. pdb)) error "Missing filename."

structure sort
structure select / 1..$istruct(n) info=none
if ('$file'.eq.' ') then
  write_overview
else
  structure list $mode
  write_overview >$file.
  print "    Overview file \"$file\" written."
end if

if (ang) write ang $file(1:indexr('$file','.'))ang all
if (cor) then
  write cor $file(1:indexr('$file','.'))cor all
  if (mean) write cor $file(1:indexr('$file','.')-1)-mean.cor
end if
if (pdb) then
  write pdb $file(1:indexr('$file','.'))pdb all
  if (mean) write pdb $file(1:indexr('$file','.')-1)-mean.pdb
end if