以下のように、xyzファイル形式のファイルがあります。
55
FINAL HEAT OF FORMATION = 0.000000
C -1.602726 0.220926 0.289897
C -1.486393 1.490851 -0.581098
C -0.269002 2.434576 -0.276060
C 1.010307 1.687714 0.217781
C 1.485345 0.603160 -0.764139
C -1.564938 1.114872 -2.078306
O -2.879135 0.437518 -2.475109
C -0.550397 3.726131 0.624425
C -1.962009 3.939190 1.255790
C -2.367687 2.809316 2.219183
C 0.020100 4.998947 -0.121715
C -0.978418 5.719489 -1.074614
C -1.616282 4.795344 -2.118148
C 2.215398 2.612417 0.464811
C 0.729644 5.994046 0.844547
C 2.143005 6.393766 0.406166
C -2.045078 5.240181 2.079386
C -0.323618 6.897509 -1.813043
C -1.401212 2.359346 -2.899572
H -2.385338 2.081960 -0.396254
H 0.010153 2.832497 -1.252999
H 0.084959 3.605123 1.504509
H 0.809530 4.617245 -0.774572
H 0.128704 6.897394 0.976132
H 0.798102 5.548850 1.839117
H 2.585871 7.101059 1.112504
H 2.797551 5.521179 0.355908
H 2.147260 6.862273 -0.578875
H -1.790477 6.132728 -0.470526
H -1.045932 7.372355 -2.481810
H 0.046563 7.666682 -1.135188
H 0.516095 6.553772 -2.424710
H -2.319681 5.356939 -2.738366
H -0.857441 4.374340 -2.783635
H -2.163844 3.970151 -1.668818
H -2.716285 4.004456 0.465662
H -3.243256 3.107916 2.800711
H -2.619420 1.880831 1.722495
H -1.559685 2.604091 2.928503
H -3.049833 5.345765 2.495339
H -1.345140 5.209610 2.919004
H -1.835946 6.139276 1.507938
H 0.771267 1.206903 1.173131
H 3.062594 2.025264 0.827489
H 2.528865 3.099255 -0.462839
H 2.024108 3.390184 1.201447
H 2.402236 0.135542 -0.396501
H 0.758861 -0.189092 -0.920031
H 1.710054 1.046723 -1.738905
H -1.261942 0.377911 1.311479
H -2.639613 -0.116300 0.341732
H -1.021606 -0.605553 -0.121261
H -1.454026 2.110341 -3.938854
H -2.181199 3.050993 -2.658440
H -0.451621 2.804428 -2.687258
.xyzファイルを分子入力形式に変換するための次のコードがあります。
CARBONS=$(grep -ow "C" $1 | wc -l)
HYDROGENS=$(grep -ow "H" $1 | wc -l)
OXYGENS=$(grep -ow "O" $1 | wc -l)
ATYPES=0
ARRAY=($CARBONS $HYDROGENS $OXYGENS)
for i in "${ARRAY[@]}"
do
if [ $i -gt 0 ]; then
((ATYPES+=1))
fi
done
echo "BASIS"
echo "co2"
echo ""
echo ""
echo "Atomtypes="$ATYPES" Generators=0 Integrals=1.00D-15 Angstrom"
echo "Charge=6.0 Atoms="$CARBONS""
grep "C" $1
echo "Charge=1.0 Atoms="$HYDROGENS""
grep "H" $1
if [ $OXYGENS -gt 0 ]; then
echo "Charge=8.0 Atoms="$OXYGENS""
grep "O" $1
fi
出力は次のとおりです
BASIS
co2
Atomtypes=3 Generators=0 Integrals=1.00D-15 Angstrom
Charge=6.0 Atoms=18
C -1.602726 0.220926 0.289897
C -1.486393 1.490851 -0.581098
C -0.269002 2.434576 -0.276060
C 1.010307 1.687714 0.217781
C 1.485345 0.603160 -0.764139
C -1.564938 1.114872 -2.078306
C -0.550397 3.726131 0.624425
C -1.962009 3.939190 1.255790
C -2.367687 2.809316 2.219183
C 0.020100 4.998947 -0.121715
C -0.978418 5.719489 -1.074614
C -1.616282 4.795344 -2.118148
C 2.215398 2.612417 0.464811
C 0.729644 5.994046 0.844547
C 2.143005 6.393766 0.406166
C -2.045078 5.240181 2.079386
C -0.323618 6.897509 -1.813043
C -1.401212 2.359346 -2.899572
Charge=1.0 Atoms=36
FINAL HEAT OF FORMATION = 0.000000
H -2.385338 2.081960 -0.396254
H 0.010153 2.832497 -1.252999
H 0.084959 3.605123 1.504509
H 0.809530 4.617245 -0.774572
H 0.128704 6.897394 0.976132
H 0.798102 5.548850 1.839117
H 2.585871 7.101059 1.112504
H 2.797551 5.521179 0.355908
H 2.147260 6.862273 -0.578875
H -1.790477 6.132728 -0.470526
H -1.045932 7.372355 -2.481810
H 0.046563 7.666682 -1.135188
H 0.516095 6.553772 -2.424710
H -2.319681 5.356939 -2.738366
H -0.857441 4.374340 -2.783635
H -2.163844 3.970151 -1.668818
H -2.716285 4.004456 0.465662
H -3.243256 3.107916 2.800711
H -2.619420 1.880831 1.722495
H -1.559685 2.604091 2.928503
H -3.049833 5.345765 2.495339
H -1.345140 5.209610 2.919004
H -1.835946 6.139276 1.507938
H 0.771267 1.206903 1.173131
H 3.062594 2.025264 0.827489
H 2.528865 3.099255 -0.462839
H 2.024108 3.390184 1.201447
H 2.402236 0.135542 -0.396501
H 0.758861 -0.189092 -0.920031
H 1.710054 1.046723 -1.738905
H -1.261942 0.377911 1.311479
H -2.639613 -0.116300 0.341732
H -1.021606 -0.605553 -0.121261
H -1.454026 2.110341 -3.938854
H -2.181199 3.050993 -2.658440
H -0.451621 2.804428 -2.687258
Charge=8.0 Atoms=1
FINAL HEAT OF FORMATION = 0.000000
O -2.879135 0.437518 -2.475109
しかし、このような行はあってはなりませんFINAL HEAT OF FORMATION = 0.000000。いくつかの単語はH文字で始まるので、grepコマンドはその場所に移動すると思いますO。正しい出力は次のとおりです。
BASIS
co2
Atomtypes=3 Generators=0 Integrals=1.00D-15 Angstrom
Charge=6.0 Atoms=18
C -1.602726 0.220926 0.289897
C -1.486393 1.490851 -0.581098
C -0.269002 2.434576 -0.276060
C 1.010307 1.687714 0.217781
C 1.485345 0.603160 -0.764139
C -1.564938 1.114872 -2.078306
C -0.550397 3.726131 0.624425
C -1.962009 3.939190 1.255790
C -2.367687 2.809316 2.219183
C 0.020100 4.998947 -0.121715
C -0.978418 5.719489 -1.074614
C -1.616282 4.795344 -2.118148
C 2.215398 2.612417 0.464811
C 0.729644 5.994046 0.844547
C 2.143005 6.393766 0.406166
C -2.045078 5.240181 2.079386
C -0.323618 6.897509 -1.813043
C -1.401212 2.359346 -2.899572
Charge=1.0 Atoms=36
H -2.385338 2.081960 -0.396254
H 0.010153 2.832497 -1.252999
H 0.084959 3.605123 1.504509
H 0.809530 4.617245 -0.774572
H 0.128704 6.897394 0.976132
H 0.798102 5.548850 1.839117
H 2.585871 7.101059 1.112504
H 2.797551 5.521179 0.355908
H 2.147260 6.862273 -0.578875
H -1.790477 6.132728 -0.470526
H -1.045932 7.372355 -2.481810
H 0.046563 7.666682 -1.135188
H 0.516095 6.553772 -2.424710
H -2.319681 5.356939 -2.738366
H -0.857441 4.374340 -2.783635
H -2.163844 3.970151 -1.668818
H -2.716285 4.004456 0.465662
H -3.243256 3.107916 2.800711
H -2.619420 1.880831 1.722495
H -1.559685 2.604091 2.928503
H -3.049833 5.345765 2.495339
H -1.345140 5.209610 2.919004
H -1.835946 6.139276 1.507938
H 0.771267 1.206903 1.173131
H 3.062594 2.025264 0.827489
H 2.528865 3.099255 -0.462839
H 2.024108 3.390184 1.201447
H 2.402236 0.135542 -0.396501
H 0.758861 -0.189092 -0.920031
H 1.710054 1.046723 -1.738905
H -1.261942 0.377911 1.311479
H -2.639613 -0.116300 0.341732
H -1.021606 -0.605553 -0.121261
H -1.454026 2.110341 -3.938854
H -2.181199 3.050993 -2.658440
H -0.451621 2.804428 -2.687258
Charge=8.0 Atoms=1
O -2.879135 0.437518 -2.475109
私はgrepコマンドをgrep -w "^C" $1次のように変更しようとしましたが、grep -x "C" $1どちらも役に立ちませんでした。この問題をどのように解決できますか？
ベストアンサー1
^CC入力行の先頭ではなく、前にスペースがあるため機能しません。grep '^ C' "$1"あなたが欲しいものをする必要があります。
（ところで、これをgrep | wc -l使用できますgrep -c。ああ、行の引用符がecho少し奇妙です。変数を引用符の中に入れるだけです。）