#! /usr/bin/awk -f
#
#
# Author: Artur Michalak
# Date added to Database: 10/06/05
#
# Purpose: This awk script processes an ADF output from a QM/MM run and creates a file containing
# the geometries used in the calculation e.g. in a geometry optimization
# of linear transit. The geometry is specified in terms of xyz coordinates.
# There is a seperate version for non-QM/MM runs.
#
# Usage: mkxyz ADFoutputfile.log >geometryfile.xyz
#

BEGIN {
       ltparg=0
       nat =0
      }
#
#    
/Final/ && /geometry at step:   1/ {
                       getline
                       getline
                       getline                       
                       getline
                       getline
                       getline
                       getline
                       getline
                       nnn=$1
                       nat=0
                       while (nnn!="---------------------------------------") {
                         nat++
                         ats[nat]=$1
                         x[nat]=$2
                         y[nat]=$3
                         z[nat]=$4
                         getline
                         nnn=$1
                          }
                       printf "%6d \n", nat
                       print " Initial geometry"
                       for (i=1;i<=nat;i++)
                         printf " %2s  %10.4f  %10.4f  %10.4f \n", ats[i],x[i],y[i],z[i]
                    }

#
#
/Final/ && /geometry/ && /at/ {
                       for (i=1;i<=7;i++) 
                            getline

		       printf "%6d \n", nat
                       printf " %20s \n", title
                       for (i=1;i<=nat;i++) {
                         getline
                         ats[i]=$1
                         x[i]=$2
                         y[i]=$3
                         z[i]=$4
                         printf " %2s  %10.4f  %10.4f  %10.4f \n", ats[i],x[i],y[i],z[i]	
                       }  
                     }


/ G E O M E T R Y   U P D A T E  ***/ {
                                ngeo=$16 + 1
                                if ($18=="LT") {
                                   ltrun="OK"
                                   nlt=$19
                                   title=sprintf(" Geometry No. %4d  LT %4d (%10.3f)",ngeo,nlt,ltparv)
                                   }
                                else
                                   title=sprintf(" Geometry No. %4d ",ngeo)

                        }