mirror of https://gitlab.com/QEF/q-e.git
77 lines
2.7 KiB
Bash
Executable File
77 lines
2.7 KiB
Bash
Executable File
#!/bin/bash --noprofile
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################################################################################
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## Copyright (C) 2004 Guido Fratesi. ##
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## This file is distributed under the terms ##
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## of the GNU General Public License. ##
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## See http://www.gnu.org/copyleft/gpl.txt . ##
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## ##
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## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ##
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## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF ##
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## MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ##
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## NONINFRINGEMENT. IN NO EVENT SHALL GUIDO FRATESI BE LIABLE FOR ANY ##
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## CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, ##
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## TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE ##
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## SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. ##
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################################################################################
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#
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# script modified by Carlo Sbraccia
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#
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if [ -z $1 ] || [ ! -e $1 ]; then
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#
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echo "which file? usage:";
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echo "md_analyzer <file> [step_low step_high]"; exit;
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#
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fi
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#
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user=$( whoami )
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#
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file=$1
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fileout=/tmp/$file.dat
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#
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if [ -n $3 ]; then lra=$2; hra=$3; else lra="1"; hra="*"; fi
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#
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# while [ 1 -le 2 ]; do
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#
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awk 'BEGIN{ start = 1 } \
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( $1 == "!" ) { if ( start == 1 ) { epot0 = $5 } \
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epot = $5 - epot0 } \
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/kinetic energy/ { if ( start == 1 ) { ekin0 = $5 } \
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ekin = $5 - ekin0; getline ; \
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temp = $3; getline ; \
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if ( start == 1 ) { etot0 = $6 } \
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etot = $6 - etot0 ; \
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if ( start == 1 ) { start = 0 } \
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printf "%3i %16.10f %16.10f %16.10f %8.3f\n", \
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++it, etot, ekin, epot, temp }' $file > $fileout
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#
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kill $( ps -u $user | grep gnuplot_x11 | awk '{print $1}' ) &> /dev/null
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#
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#for term in X11 post; do
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#
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cat << EOF | gnuplot -persist
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#set term $term
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#set out '/tmp/$file.ps'
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set da s l
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set xra [$lra:$hra]
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set lmargin 10
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set origin 0,0; set size 1,1
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set multiplot
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set origin 0,0; set size 1,0.3
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plot '$fileout' u 1:2 t "Etot"
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unset xlabel
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set origin 0,0.3; set size 1,0.4
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plot '$fileout' u 1:2 t "Etot", '$fileout' u 1:3 t "Ekin", \
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'$fileout' u 1:4 t "Epot"
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set origin 0,0.7; set size 1,0.3
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set title 'MD - $file'
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plot '$fileout' u 1:5 t "T"
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set nomultiplot
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#reread
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EOF
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#
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#done
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#
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# sleep 5
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#
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# done
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