基于第一列的 Grep 行

Question 1

^C不起作用，因为C不在输入行的开头，前面有一个空格。grep '^ C' "$1"应该做你想做的事。

（顺便说一句，grep | wc -l您可以使用grep -c。哦，您的行中的引号echo有点奇怪，您可以简单地将变量放在引号内。）

Answer

^C不起作用，因为C不在输入行的开头，前面有一个空格。grep '^ C' "$1"应该做你想做的事。

（顺便说一句，grep | wc -l您可以使用grep -c。哦，您的行中的引号echo有点奇怪，您可以简单地将变量放在引号内。）

Question 2

尝试完全用 awk 来完成。例如，以下脚本使用两个数组atoms来记住给定原子的每个输入行，并count保留每个原子的计数。一旦它读取了整个输入文件，它就会以您想要的格式输出数据。

/^ [[:alpha:]]/ {
  if (count[$1] == 0) {
    atoms[$1]=$0;
  } else {
    atoms[$1]=atoms[$1] "\n" $0;
  }
    count[$1]++
}

END {
  atypes = length(count);

  print "BASIS\nco2\n\n"

  print "Atomtypes=" atypes " Generators=0 Integrals=1.00D-15 Angstrom"

  print "Charge=6.0 Atoms=" count["C"]
  print atoms["C"]

  print "Charge=1.0 Atoms=" count["H"]
  print atoms["H"]

  if (count["O"] > 0) {
    print "Charge=8.0 Atoms=" count["O"]
    print atoms["O"]
  }
}

如果它有一个与每个原子相关的电荷的查找表，那么这可以得到很大的改进，并变成一个通用的转换脚本……但没有必要。转换实用程序已经存在。它是obabel从调用的Open Babel：开源化学工具箱项目，并且可以在多种化学文件格式之间进行转换，例如从转换xyz为dalmol：

obabel -i xyz input.xyz -o dalmol -O output.dalmol

运行olabel -L formats | less以获得支持格式的完整列表。

如果您正在运行 Debian 或 Debian 衍生版本（例如 Ubuntu、Mint 等），则可以安装它apt-get install openbabel。包装说明上写着：

Package: openbabel
Version: 3.1.1+dfsg-6
Installed-Size: 630
Maintainer: Debichem Team <[email protected]>
Architecture: amd64
Depends: libc6 (>= 2.14), libgcc-s1 (>= 3.0), libopenbabel7 (>= 3.1.1+dfsg), libstdc++6 (>= 5.2)
Description-en: Chemical toolbox utilities (cli)
 Open Babel is a chemical toolbox designed to speak the many languages of
 chemical data. It allows one to search, convert, analyze, or store data from
 molecular modeling, chemistry, solid-state materials, biochemistry, or related
 areas.  Features include:
 .
  * Hydrogen addition and deletion
  * Support for Molecular Mechanics
  * Support for SMARTS molecular matching syntax
  * Automatic feature perception (rings, bonds, hybridization, aromaticity)
  * Flexible atom typer and perception of multiple bonds from atomic coordinates
  * Gasteiger-Marsili partial charge calculation
 .
 File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL
 Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC.
 .
 This package includes the following utilities:
  * obabel: Convert between various chemical file formats
  * obenergy: Calculate the energy for a molecule
  * obminimize: Optimize the geometry, minimize the energy for a molecule
  * obgrep: Molecular search program using SMARTS pattern
  * obgen: Generate 3D coordinates for a molecule
  * obprop: Print standard molecular properties
  * obfit: Superimpose two molecules based on a pattern
  * obrotamer: Generate conformer/rotamer coordinates
  * obconformer: Generate low-energy conformers
  * obchiral: Print molecular chirality information
  * obrotate: Rotate dihedral angle of molecules in batch mode
  * obprobe: Create electrostatic probe grid

Answer

尝试完全用 awk 来完成。例如，以下脚本使用两个数组atoms来记住给定原子的每个输入行，并count保留每个原子的计数。一旦它读取了整个输入文件，它就会以您想要的格式输出数据。

/^ [[:alpha:]]/ {
  if (count[$1] == 0) {
    atoms[$1]=$0;
  } else {
    atoms[$1]=atoms[$1] "\n" $0;
  }
    count[$1]++
}

END {
  atypes = length(count);

  print "BASIS\nco2\n\n"

  print "Atomtypes=" atypes " Generators=0 Integrals=1.00D-15 Angstrom"

  print "Charge=6.0 Atoms=" count["C"]
  print atoms["C"]

  print "Charge=1.0 Atoms=" count["H"]
  print atoms["H"]

  if (count["O"] > 0) {
    print "Charge=8.0 Atoms=" count["O"]
    print atoms["O"]
  }
}

如果它有一个与每个原子相关的电荷的查找表，那么这可以得到很大的改进，并变成一个通用的转换脚本……但没有必要。转换实用程序已经存在。它是obabel从调用的Open Babel：开源化学工具箱项目，并且可以在多种化学文件格式之间进行转换，例如从转换xyz为dalmol：

obabel -i xyz input.xyz -o dalmol -O output.dalmol

运行olabel -L formats | less以获得支持格式的完整列表。

如果您正在运行 Debian 或 Debian 衍生版本（例如 Ubuntu、Mint 等），则可以安装它apt-get install openbabel。包装说明上写着：

Package: openbabel
Version: 3.1.1+dfsg-6
Installed-Size: 630
Maintainer: Debichem Team <[email protected]>
Architecture: amd64
Depends: libc6 (>= 2.14), libgcc-s1 (>= 3.0), libopenbabel7 (>= 3.1.1+dfsg), libstdc++6 (>= 5.2)
Description-en: Chemical toolbox utilities (cli)
 Open Babel is a chemical toolbox designed to speak the many languages of
 chemical data. It allows one to search, convert, analyze, or store data from
 molecular modeling, chemistry, solid-state materials, biochemistry, or related
 areas.  Features include:
 .
  * Hydrogen addition and deletion
  * Support for Molecular Mechanics
  * Support for SMARTS molecular matching syntax
  * Automatic feature perception (rings, bonds, hybridization, aromaticity)
  * Flexible atom typer and perception of multiple bonds from atomic coordinates
  * Gasteiger-Marsili partial charge calculation
 .
 File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL
 Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC.
 .
 This package includes the following utilities:
  * obabel: Convert between various chemical file formats
  * obenergy: Calculate the energy for a molecule
  * obminimize: Optimize the geometry, minimize the energy for a molecule
  * obgrep: Molecular search program using SMARTS pattern
  * obgen: Generate 3D coordinates for a molecule
  * obprop: Print standard molecular properties
  * obfit: Superimpose two molecules based on a pattern
  * obrotamer: Generate conformer/rotamer coordinates
  * obconformer: Generate low-energy conformers
  * obchiral: Print molecular chirality information
  * obrotate: Rotate dihedral angle of molecules in batch mode
  * obprobe: Create electrostatic probe grid

基于第一列的 Grep 行

答案1

答案2

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