# Copyright (c) 2002-08 Peter Guntert. All rights reserved.
## 7MACROS: forall - CYANA macro
##
## Parameters: <parameters>
##             save
##             parallel
##             skip
##
## This macro performs a loop over all selected structures, copies them into
## the structure memory #0, executes the user commands, and copies the
## structure back to the structure memory. Optionally, the structures are
## saved as angle files with name dnnnmmm.ang (nnn denotes the current
## process number, and mmm the structure number) before they are copied back.
## The calculation may be executed in parallel (if the Inclan variable nproc
## has a value larger than 1).
##
## forall parallel "vtfmin steps=100,800; angstat make"
## Minimize all selected structures using the macro vtfmin with the given
## number of steps and include the resulting structures into the angle
## statistics.

var echo name i j n m n0 params structure ok erract

syntax $macro:** save parallel skip

echo := off
n=nstruct
n0=nstruct
parallel=parallel .and. $val('nproc','1').gt.1 .and. n.gt.1

params:=
do i 1 nparam
  params:="$params \$p$i"
end do
name := d$getpid

save=save .or. parallel
do j 1 n $if(parallel,'parallel',' ')
  i=istruct(j)
  structure copy i 0
  structure=j
  if (skip) erract:="ok=.false.; return"
  ok=.true.
  if (parallel) then
    execcmds params >{$name}$i(I3.3).log.
  else
    execcmds params
    structure copy 0 i
  end if
  if (skip) unset erract
  if (save .and. ok) write ang {$name}$i(I3.3).ang info=none
end do

if (save .and. (master .or. .not.parallel)) then
  m=0
  do
    if (m.ge.n) break
    i=istruct(m+1)
    if (existfile('{$name}$i(I3.3).ang')) then
      m=m+1
      read ang {$name}$i(I3.3).ang structure=1 info=none
      structure copy 0 i
      remove {$name}$i(I3.3).ang
    else
      structure select - $i info=none
      n=n-1
    end if
    if (parallel) then
      print file={$name}$i(I3.3).log
      remove {$name}$i(I3.3).log
    end if
  end do
  if (m.ne.n0) print "*** WARNING: Only $m out of $n0 structures finished."
end if