我正在操作使用 --- 在幾個部分上分隔的資料，其中塊的 ID 在開頭指示為每個塊的開頭
# an example with 4 blocks: 06I, 5p9, Y6J, jacks18
06I: 18 H-bonds
H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
#1.1/? THR 26 N #1.1/A UNL 1 O #1.1/? THR 26 H 3.515 2.716
#1.1/? ASN 142 ND2 #1.1/A UNL 1 O #1.1/? ASN 142 2HD2 3.227 2.305
#1.1/A UNL 1 N #1.1/? THR 26 O #1.1/A UNL 1 H 3.463 2.652
#1.2/A UNL 1 N #1.2/? PHE 140 O #1.2/A UNL 1 H 2.987 2.200
#1.4/? THR 26 N #1.4/A UNL 1 S #1.4/? THR 26 H 4.354 3.371
#1.4/? HIS 163 NE2 #1.4/A UNL 1 N no hydrogen 3.137 N/A
#1.4/A UNL 1 N #1.4/? ARG 188 O #1.4/A UNL 1 H 3.000 2.081
#1.5/? HIS 163 NE2 #1.5/A UNL 1 N no hydrogen 3.330 N/A
#1.5/? GLN 189 NE2 #1.5/A UNL 1 O #1.5/? GLN 189 2HE2 3.029 2.132
#1.6/A UNL 1 N #1.6/? ARG 188 O #1.6/A UNL 1 H 2.984 2.064
#1.8/? ASN 142 ND2 #1.8/A UNL 1 N #1.8/? ASN 142 2HD2 3.164 2.395
#1.8/? ASN 142 ND2 #1.8/A UNL 1 O #1.8/? ASN 142 2HD2 3.031 2.180
#1.8/? GLN 189 NE2 #1.8/A UNL 1 O #1.8/? GLN 189 1HE2 3.276 2.553
#1.8/A UNL 1 N #1.8/? THR 190 O #1.8/A UNL 1 H 3.257 2.407
#1.9/A UNL 1 N #1.9/? THR 190 O #1.9/A UNL 1 H 2.913 2.037
#1.10/? SER 144 OG #1.10/A UNL 1 S #1.10/? SER 144 HG 4.246 3.845
#1.10/? HIS 163 NE2 #1.10/A UNL 1 S no hydrogen 3.700 N/A
#1.10/A UNL 1 N #1.10/? THR 190 O #1.10/A UNL 1 H 3.008 2.091
-----------------------------------------------------------------------------
5p9: 12 H-bonds
H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
#1.1/? GLY 143 N #1.1/A 5P9 1 O2 #1.1/? GLY 143 H 2.939 2.013
#1.1/? CYS 145 SG #1.1/A 5P9 1 N2 #1.1/? CYS 145 HG 3.678 2.679
#1.1/? CYS 145 SG #1.1/A 5P9 1 O2 #1.1/? CYS 145 HG 3.584 2.963
#1.1/? HIS 163 NE2 #1.1/A 5P9 1 O1 no hydrogen 3.307 N/A
#1.2/? ASN 142 ND2 #1.2/A 5P9 1 N2 #1.2/? ASN 142 2HD2 3.413 2.583
#1.4/? ASN 142 ND2 #1.4/A 5P9 1 O2 #1.4/? ASN 142 2HD2 3.032 2.290
#1.5/? GLN 189 NE2 #1.5/A 5P9 1 O1 #1.5/? GLN 189 1HE2 3.546 2.574
#1.9/? GLY 143 N #1.9/A 5P9 1 N2 #1.9/? GLY 143 H 3.241 2.345
#1.9/? GLY 143 N #1.9/A 5P9 1 O2 #1.9/? GLY 143 H 3.158 2.273
#1.9/? GLN 189 NE2 #1.9/A 5P9 1 O1 #1.9/? GLN 189 1HE2 3.265 2.561
#1.10/? ASN 142 ND2 #1.10/A 5P9 1 O2 #1.10/? ASN 142 2HD2 3.080 2.518
#1.11/? ASN 142 ND2 #1.11/A 5P9 1 O2 #1.11/? ASN 142 1HD2 2.942 2.261
-----------------------------------------------------------------------------
Y6J: 19 H-bonds
H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
#1.1/? SER 144 OG #1.1/A UNL 1 S #1.1/? SER 144 HG 4.242 3.841
#1.1/? HIS 163 NE2 #1.1/A UNL 1 S no hydrogen 3.869 N/A
#1.1/? GLN 189 NE2 #1.1/A UNL 1 O #1.1/? GLN 189 1HE2 3.192 2.191
#1.1/? GLN 189 NE2 #1.1/A UNL 1 O #1.1/? GLN 189 2HE2 3.129 2.463
#1.2/? GLN 189 NE2 #1.2/A UNL 1 O #1.2/? GLN 189 1HE2 3.244 2.245
#1.2/? GLN 189 NE2 #1.2/A UNL 1 O #1.2/? GLN 189 2HE2 3.145 2.414
#1.3/? GLN 189 NE2 #1.3/A UNL 1 O #1.3/? GLN 189 1HE2 2.980 2.036
#1.4/? GLY 143 N #1.4/A UNL 1 S #1.4/? GLY 143 H 3.989 3.296
#1.4/? SER 144 N #1.4/A UNL 1 S #1.4/? SER 144 H 3.910 3.194
#1.4/? GLN 189 NE2 #1.4/A UNL 1 O #1.4/? GLN 189 1HE2 3.153 2.331
#1.5/? HIS 163 NE2 #1.5/A UNL 1 S no hydrogen 3.901 N/A
#1.5/? GLN 189 NE2 #1.5/A UNL 1 O #1.5/? GLN 189 1HE2 3.161 2.580
#1.5/A UNL 1 N #1.5/? GLU 166 OE2 #1.5/A UNL 1 H 3.147 2.198
#1.6/? GLY 143 N #1.6/A UNL 1 N #1.6/? GLY 143 H 3.145 2.243
#1.6/? GLN 189 NE2 #1.6/A UNL 1 O #1.6/? GLN 189 1HE2 2.985 2.119
#1.6/A UNL 1 N #1.6/? GLU 166 OE1 #1.6/A UNL 1 H 2.974 2.005
#1.7/? GLY 143 N #1.7/A UNL 1 S #1.7/? GLY 143 H 3.841 2.976
#1.8/A UNL 1 N #1.8/? PHE 140 O #1.8/A UNL 1 H 2.937 2.062
#1.10/? GLY 143 N #1.10/A UNL 1 O #1.10/? GLY 143 H 3.182 2.150
-----------------------------------------------------------------------------
jacks18: 11 H-bonds
H-bonds (donor, acceptor, hydrogen, D..A dist, D-H..A dist):
#1.1/? HIS 163 NE2 #1.1/A V1B 1 N3 no hydrogen 3.189 N/A
#1.2/? ASN 142 ND2 #1.2/A V1B 1 O2 #1.2/? ASN 142 1HD2 3.089 2.515
#1.4/? ASN 142 ND2 #1.4/A V1B 1 O2 #1.4/? ASN 142 2HD2 3.258 2.631
#1.4/? GLY 143 N #1.4/A V1B 1 N3 #1.4/? GLY 143 H 3.143 2.116
#1.5/? GLN 189 NE2 #1.5/A V1B 1 O2 #1.5/? GLN 189 1HE2 3.087 2.354
#1.6/? ASN 142 ND2 #1.6/A V1B 1 O2 #1.6/? ASN 142 2HD2 3.093 2.110
#1.7/? GLN 189 NE2 #1.7/A V1B 1 O2 #1.7/? GLN 189 1HE2 3.031 2.322
#1.7/A V1B 1 N1 #1.7/? GLU 166 OE1 #1.7/A V1B 1 H 2.983 2.094
#1.9/? ASN 142 ND2 #1.9/A V1B 1 O1 #1.9/? ASN 142 2HD2 3.071 2.214
#1.10/? ASN 142 ND2 #1.10/A V1B 1 O2 #1.10/? ASN 142 2HD2 3.108 2.171
#1.11/A V1B 1 N1 #1.11/? GLU 166 OE2 #1.11/A V1B 1 H 3.355 2.549
-----------------------------------------------------------------------------
我需要在每個塊中找到與樹字母代碼（如 ASN）后提到的數字（如 26、142、140 等）相對應的指定模式。基本上我需要獲取有關每個塊中模式第一次出現的資訊。如果在同一行上檢測到指定的數字，則預期輸出應包括倒數第二列的值。例如，給定我的輸入有 4 個塊，對于“142”，我應該獲得：
061: the first occurence of 142 is (3.227). #142 found 3 times
5p9: the first occurence of 142 is (3.413). #142 found 4 times
Y6J: (). 142 found 0 times.
jacks18: the first occurence of 142 is (3.089). #142 found 5 times
我可以使用 sed 來識別包含該模式的所有 linnes：
pattern='142'
sed -n "/${pattern}/p" input.log
或者，我可以使用 sed 來指示模式第一次出現的字串
sed -n "/${pattern}/p; /${pattern}/q" input.log
您能否建議我一些方法來使這些命令適應檔案的多塊結構并根據上面顯示的模型列印塊的名稱和模式的出現？
uj5u.com熱心網友回復：
假設：
- 塊“名稱”總是出現在行首，不包含空格，并以
: - 沒有其他行以可能被錯誤地視為塊“名稱”的內容開頭（即，沒有其他行以 開頭
^<alphanumeric>:）
一個awk想法：
awk -v ptn="ASN 142" ' # define pattern to search for
function print_findings() {
if (block) # if block is non-empty
if (count) # if count is non-zero
printf "%s the first occurrence of %s is (%s). #%s found %d times\n", block, ptn, value, ptn, count
else # else count=0
printf "%s (). %s found 0 times.\n", block, ptn
}
$1 ~ /^[[:alnum:]] :$/ { print_findings() # flush previous block details
block=$1 # grab new block name
count=0 # reset
value="" # reset
next
}
$0 ~ ptn { count # if we find "ASN" ptn then increment counter and ...
value= (value == "") ? $(NF-1) : value # save the value on the first matching line
}
END { print_findings() } # flush last block details
' input.log
注意：洗掉注釋以整理代碼
為此-v ptn="ASN 142"生成：
06I: the first occurrence of 142 is (3.227). #142 found 3 times
5p9: the first occurrence of 142 is (3.413). #142 found 4 times
Y6J: (). 142 found 0 times.
jacks18: the first occurrence of 142 is (3.089). #142 found 5 times
為此-v ptn="GLN 189"生成：
06I: the first occurrence of GLN 189 is (3.029). #GLN 189 found 2 times
5p9: the first occurrence of GLN 189 is (3.546). #GLN 189 found 2 times
Y6J: the first occurrence of GLN 189 is (3.192). #GLN 189 found 8 times
jacks18: the first occurrence of GLN 189 is (3.087). #GLN 189 found 2 times
為此-v ptn="GLU 166"生成：
06I: (). GLU 166 found 0 times.
5p9: (). GLU 166 found 0 times.
Y6J: the first occurrence of GLU 166 is (3.147). #GLU 166 found 2 times
jacks18: the first occurrence of GLU 166 is (2.983). #GLU 166 found 2 times
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