From: hackbard Date: Tue, 19 Feb 2008 19:43:40 +0000 (+0100) Subject: changed visualize script from angstrom to unit cell lengthes X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=42cf5612e9b7a14314b5dd295d692ebe19ecd295;p=physik%2Fposic.git changed visualize script from angstrom to unit cell lengthes --- diff --git a/run b/run index aabfa56..657e6fb 100755 --- a/run +++ b/run @@ -13,9 +13,10 @@ if [ "$?" == "0" ]; then # center unit cell ./visualize -w 640 -h 480 -d $1 \ - -nll -2.4 -2.4 -2.4 -fur 3.8 3.8 3.8 \ - -b -2.03 -2.03 -2.03 3.39 3.39 3.39 \ - -r 0.6 -c -0.5 -11.0 2.5 -B 0.1 + -nll -0.56 -0.56 -0.56 -fur 0.56 0.56 0.56 \ + -b -0.5 -0.5 -0.5 0.5 0.5 0.5 \ + -c -0.2 -2.0 0.6 -L 0 0 -0.1 \ + -r 0.6 -B 0.1 # old rasmol #rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1 diff --git a/visualize b/visualize index 8f4e83a..7dc964e 100755 --- a/visualize +++ b/visualize @@ -23,12 +23,15 @@ pigment { color Blue } EOF } +# defaults + +lc=5.429 directory="doesnt_exist____for_sure" width="640" height="480" -radius="1.0" -x0=""; y0=""; z0=""; -x1=""; y1=""; z1=""; +radius="0.6" +x0="-0.6"; y0="-0.6"; z0="-0.6"; +x1="+0.6"; y1="+0.6"; z1="+0.6"; cx=""; cy=""; cz=""; lx="0"; ly="-100"; lz="100"; ortographic="" @@ -37,6 +40,8 @@ bx1=""; by1=""; bz1=""; bcr=""; clx="0"; cly="0"; clz="0"; +# parse argv + while [ "$1" ]; do case "$1" in -d) directory=$2; shift 2;; @@ -52,6 +57,7 @@ while [ "$1" ]; do -b) bx0=$2; by0=$3; bz0=$4; bx1=$5; by1=$6; bz1=$7; shift 7;; -B) bcr=$2; shift 2;; + -C) lc=$2; shift 2;; *) echo "options:" echo "########" @@ -63,6 +69,8 @@ while [ "$1" ]; do echo "atom size:" echo " -r " echo " -B " + echo "unit cell:" + echo " -C " echo "visualization volume:" echo " -nll (near lower left)" echo " -fur (far upper right)" @@ -77,8 +85,46 @@ while [ "$1" ]; do esac done +# calculation from lattic eunits to angstroms + +[ "$lc" = "sic" ] && lc=4.359 +[ "$lc" = "si" ] && lc=5.429 +[ "$lc" = "c" ] && lc=3.566 + +offset=`echo 0.125 \* $lc | bc` + +x0=`echo $x0 \* $lc + $offset | bc` +y0=`echo $y0 \* $lc + $offset | bc` +z0=`echo $z0 \* $lc + $offset | bc` +x1=`echo $x1 \* $lc + $offset | bc` +y1=`echo $y1 \* $lc + $offset | bc` +z1=`echo $z1 \* $lc + $offset | bc` + +clx=`echo $clx \* $lc + $offset | bc` +cly=`echo $cly \* $lc + $offset | bc` +clz=`echo $clz \* $lc + $offset | bc` + +if [ -n "$cx" -a -n "$cy" -a -n "$cz" ]; then + cx=`echo $cx \* $lc + $offset | bc` + cy=`echo $cy \* $lc + $offset | bc` + cz=`echo $cz \* $lc + $offset | bc` +fi + +if [ -n "$bx0" ]; then + bx0=`echo $bx0 \* $lc + $offset | bc` + by0=`echo $by0 \* $lc + $offset | bc` + bz0=`echo $bz0 \* $lc + $offset | bc` + bx1=`echo $bx1 \* $lc + $offset | bc` + by1=`echo $by1 \* $lc + $offset | bc` + bz1=`echo $bz1 \* $lc + $offset | bc` +fi + +# povray command + POVRAY="povray -W${width} -H${height} -d" +# do it ... + if [ -d $directory ]; then filesource=$directory/atomic_conf_*.xyz fi