如何将 grep 数据从一个文件中，做一些小操作，然后 append 将它们放入另一个文件
[英]How to grep data from one file, do small operation and then append them into another file
问题描述
我有两个文件一个是（case1）：
Automatically generated mesh
10
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.20000000000000 -0.00000000000000 -0.00000000000000 8
0.40000000000000 -0.00000000000000 -0.00000000000000 8
0.20000000000000 0.20000000000000 -0.00000000000000 6
0.40000000000000 0.20000000000000 -0.00000000000000 24
-0.40000000000000 0.20000000000000 0.00000000000000 24
-0.20000000000000 0.20000000000000 0.00000000000000 12
0.40000000000000 0.40000000000000 -0.00000000000000 6
-0.40000000000000 0.40000000000000 0.00000000000000 12
-0.40000000000000 0.40000000000000 0.20000000000000 24
另一个是（case2）
0.06309051 -0.03237807 0.05437503 0.017
0.06309051 -0.03642533 0.05151319 0.017
k-points in reciprocal lattice and weights: K-Path Generated.
0.00000000 0.00000000 0.00000000 0.017
0.05555556 0.00000000 0.05555556 0.017
0.11111111 0.00000000 0.11111111 0.017
0.16666667 0.00000000 0.16666667 0.017
0.22222222 0.00000000 0.22222222 0.017
0.27777778 0.00000000 0.27777778 0.017
0.33333333 0.00000000 0.33333333 0.017
0.38888889 0.00000000 0.38888889 0.017
0.44444444 0.00000000 0.44444444 0.017
0.50000000 0.00000000 0.50000000 0.017
0.50000000 0.00000000 0.50000000 0.017
0.51388889 0.02777778 0.51388889 0.017
0.52777778 0.05555556 0.52777778 0.017
0.54166667 0.08333333 0.54166667 0.017
0.55555556 0.11111111 0.55555556 0.017
0.50000000 0.02777778 0.52777778 0.017
0.50000000 0.00000000 0.50000000 0.017
position of ions in fractional coordinates (direct lattice)
我需要
- grep
k-points in reciprocal lattice and weights: K-Path Generated.和它之后的第一个空行(ie before the row having position of ions in fractional coordinates (direct lattice))并将最后一列设为0 - 计算
Reciprocal lattice后case1 文件的总行数和步骤 1 中 grepped 文件中的总行数，然后用case1 文件第二行中可用的数字更新此数字（这里是 10，但可能会有所不同） - append文件 1 中第一步的 grepped 数据。 并将第一个文件复制为 KPOINTS
最终的KPOINTS文件应为
Automatically generated mesh
27
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.20000000000000 -0.00000000000000 -0.00000000000000 8
0.40000000000000 -0.00000000000000 -0.00000000000000 8
0.20000000000000 0.20000000000000 -0.00000000000000 6
0.40000000000000 0.20000000000000 -0.00000000000000 24
-0.40000000000000 0.20000000000000 0.00000000000000 24
-0.20000000000000 0.20000000000000 0.00000000000000 12
0.40000000000000 0.40000000000000 -0.00000000000000 6
-0.40000000000000 0.40000000000000 0.00000000000000 12
-0.40000000000000 0.40000000000000 0.20000000000000 24
0.00000000 0.00000000 0.00000000 0
0.05555556 0.00000000 0.05555556 0
0.11111111 0.00000000 0.11111111 0
0.16666667 0.00000000 0.16666667 0
0.22222222 0.00000000 0.22222222 0
0.27777778 0.00000000 0.27777778 0
0.33333333 0.00000000 0.33333333 0
0.38888889 0.00000000 0.38888889 0
0.44444444 0.00000000 0.44444444 0
0.50000000 0.00000000 0.50000000 0
0.50000000 0.00000000 0.50000000 0
0.51388889 0.02777778 0.51388889 0
0.52777778 0.05555556 0.52777778 0
0.54166667 0.08333333 0.54166667 0
0.55555556 0.11111111 0.55555556 0
0.50000000 0.02777778 0.52777778 0
0.50000000 0.00000000 0.50000000 0
2 个解决方案
解决方案1
3 已采纳 2021-02-12 12:38:54
如果您继续添加到我的原始评论，您可以构建一个简短的awk脚本，它将为您处理整个转换。 你基本上有两套规则。 我们将首先读取的case2文件的规则，您可以在其中比较FNR （文件记录数）等于NR （记录数），这意味着您正在读取第一个文件。
对于要读取的第二个文件case1 ， NR继续增加，因此您当前的FNR不再等于总NR - 这是在同一脚本中以不同方式处理每个文件的便捷方法。
对于case2和case1文件，您可以执行以下操作：
awk '
NR==FNR && /k-points/ { c2=1; next }
NR==FNR && !NF { m=c2; c2=0 }
NR==FNR && c2 { sub($NF,"0"); b[c2++] = $0 }
NR!=FNR && /Reciprocal/ { n=1; next }
NR!=FNR && n { a[n++] = $0 }
END {
print "Automatically generated mesh"
print " " m + n - 2
print "Reciprocal lattice"
for (i=1; i<n; i++)
print a[i]
for (i=1; i<m; i++)
print b[i]
}' case2 case1
示例使用/输出
您可以只 select 上面的代码，然后用鼠标中键将其粘贴到 xterm 中，当前目录包含两个文件case2和case1进行测试：
$ awk '
> NR==FNR && /k-points/ { c2=1; next }
> NR==FNR && !NF { m=c2; c2=0 }
> NR==FNR && c2 { sub($NF,"0"); b[c2++] = $0 }
>
> NR!=FNR && /Reciprocal/ { n=1; next }
> NR!=FNR && n { a[n++] = $0 }
> END {
> print "Automatically generated mesh"
> print " " m + n - 2
> print "Reciprocal lattice"
> for (i=1; i<n; i++)
> print a[i]
> for (i=1; i<m; i++)
> print b[i]
> }' case2 case1
Automatically generated mesh
27
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.20000000000000 -0.00000000000000 -0.00000000000000 8
0.40000000000000 -0.00000000000000 -0.00000000000000 8
0.20000000000000 0.20000000000000 -0.00000000000000 6
0.40000000000000 0.20000000000000 -0.00000000000000 24
-0.40000000000000 0.20000000000000 0.00000000000000 24
-0.20000000000000 0.20000000000000 0.00000000000000 12
0.40000000000000 0.40000000000000 -0.00000000000000 6
-0.40000000000000 0.40000000000000 0.00000000000000 12
-0.40000000000000 0.40000000000000 0.20000000000000 24
0.00000000 0.00000000 0.00000000 0
0.05555556 0.00000000 0.05555556 0
0.11111111 0.00000000 0.11111111 0
0.16666667 0.00000000 0.16666667 0
0.22222222 0.00000000 0.22222222 0
0.27777778 0.00000000 0.27777778 0
0.33333333 0.00000000 0.33333333 0
0.38888889 0.00000000 0.38888889 0
0.44444444 0.00000000 0.44444444 0
0.50000000 0.00000000 0.50000000 0
0.50000000 0.00000000 0.50000000 0
0.51388889 0.02777778 0.51388889 0
0.52777778 0.05555556 0.52777778 0
0.54166667 0.08333333 0.54166667 0
0.55555556 0.11111111 0.55555556 0
0.50000000 0.02777778 0.52777778 0
0.50000000 0.00000000 0.50000000 0
如果您还有其他问题，请告诉我。
解决方案2
1 2021-02-12 10:56:26
使用 GNU awk：
awk 'FNR==NR && /^Reciprocal lattice/ { scnt=1;next } FNR==NR && scnt==1 { cnt++;map1[FNR]=$0 } NR != FNR && /^$/ { scnt1=0 } FNR != NR && / k-points in reciprocal lattice and weights: K-Path Generated./ { scnt1=1;next } FNR != NR && scnt1==1 { cnt++;gsub($4,"0",$4);map[FNR]=$0 } END { PROCINFO["sorted_in"]="@ind_num_asc";print "Automatically generated mesh";printf "\t%s\n",cnt;print "Reciprical lattice";for (i in map1) { print map1[i] } for (i in map) { print map[i] } }' case1 case2
解释：
awk 'FNR==NR && /^Reciprocal lattice/ { # Process the first file (FNR==NR). Where the line start with "Reciprocal lattice" set a marker variable scnt to 1
scnt=1;
next
}
FNR==NR && scnt==1 { # Where it is the first file and marker scnt is 1, process
cnt++; # Increment a total line counter
map1[FNR]=$0 # Set up a map array with the file record number the index and the line ($0) the value
}
NR != FNR && /^$/ { # Process where we encounter the second file (NR != FNR) and the line is blank
scnt1=0 # Set second tracking variable scnt1 to 0
}
FNR != NR && / k-points in reciprocal lattice and weights: K-Path Generated./ {
scnt1=1; # Where it is the second file and we see the text "k-point ...", set second tracking variable scnt1 to 1
next
}
FNR != NR && scnt1==1 { # Process where second file and second tracking variable is 1
cnt++; # Increment total line count
gsub($4,"0",$4); # Use gsub to replace the 4th field with 0
map[FNR]=$0 # Set up another array map with the file number record as the index and the amended line as the value
}
END { # Process at the end of processing both files.
PROCINFO["sorted_in"]="@ind_num_asc"; # Set the array ordering
print "Automatically generated mesh";
printf "\t%s\n",cnt;print "Reciprical lattice"; # Print text and total
for (i in map1) {
print map1[i] # Loop through map1 and print lines
}
for (i in map) {
print map[i] # Loop through map and print lines
}
}' case1 case2
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