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表格中 \chemfig 定位的控制

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表格中 \chemfig 定位的控制

下面的实现寻求将\chemfig对象在表格环境的中心对齐列内水平居中。

得到意想不到的结果。请参阅周围的评论\begin{tabular}。这表明chemfig对象携带了额外的空间？

\documentclass[border=6pt,active]{standalone}%
\usepackage{booktabs}%
\usepackage{miscchemsym}%
\usepackage{chemfig}%
\usepackage{filecontents}%
\usepackage{tikz}%
\usepackage{catchfile}%

% chemfigdo
\newcommand{\chemfigdo}[2]{\chemfig[#2]{#1}}%

% chemfiginput
\newcommand{\chemfiginput}[2][]{%
\CatchFileDef{\chemfiginputtemp}{#2}{\csname CF_sanitizecatcode\endcsname}%
\expandafter\chemfigdo\expandafter{\chemfiginputtemp}{#1}%
}%

% create new command for tikzpicture call
\newcommand\callchemfigsymbol[1]{%
\begin{tikzpicture}[scale=1,%
xscale=-1,%
yscale=-1,%
inner sep=0pt,%
outer sep=0pt,%
baseline=(current bounding box.center)]%
\chemfiginput[%
atom style={scale=\chemfigscale},%
atom sep=\chemfigatomsep,%
chemfig style={color=\chemfigcolor,line width=\chemfiglinewidth}%
]{#1}%
\end{tikzpicture}%
}%

% define the atom sep
\newlength{\chemfigatomsep}%
\setlength{\chemfigatomsep}{2.75em}%

% define the line width
\newlength{\chemfiglinewidth}%
\setlength{\chemfiglinewidth}{0.75pt}%

% define the scale
\def\chemfigscale{0.8}

% define the color
\def\chemfigcolor{red!40!black}

% define separation length
\setlength{\defaultaddspace}{13mm}



\begin{document}


\begin{filecontents}{methane_pseudo_3D_stereo.tex}
           H% 2
     -[:270]C% 1
              (
        -[:200]H% 4
              )
              (
         <[:310]H% 5
              )
    <:[:350]H% 3
\end{filecontents}


\begin{filecontents}{sulfurhexafluoride_pseudo_3D_stereo.tex}
           F% 1
     -[:90]S% 2
              (
        <[:337.5]F% 3
              )
              (
        <[:202.5]F% 4
              )
              (
         <:[:22.5]F% 5
              )
              (
         -[:90]F% 7
              )
    <:[:157.5]F% 6
\end{filecontents}%


\begin{filecontents}{trifluoromethylsulfurpentafluoride_pseudo_3D_stereo.tex}
F% 2
    -[:300]C% 1
              (
        -[:240]F% 3
              )
              (
        -[:180]F% 4
              )
          -S% 5
              (
        <[:240]F% 6
              )
              (
        <[:120]F% 7
              )
              (
        <:[:300]F% 8
              )
              (
              -F% 10
              )
     <:[:60]F% 9
\end{filecontents}%


\begin{tabular}[]{cc}
%\begin{tabular}[]{cp{4cm}}
\toprule
\textbf{Compound name} & \textbf{Structure} \\%
\midrule%
\\%
Methane & \callchemfigsymbol{methane_pseudo_3D_stereo.tex} \\%
[\defaultaddspace]%
%
Sulfurhexafluoride & \callchemfigsymbol{sulfurhexafluoride_pseudo_3D_stereo.tex} \\%
[\defaultaddspace]%
%
Trifluoromethyl-sulfurpentafluoride & \callchemfigsymbol{trifluoromethylsulfurpentafluoride_pseudo_3D_stereo.tex} \\%
\\%
\bottomrule
\end{tabular}

\end{document}

答案1

首先，额外的空间主要来自于\\中使用的额外空间tabular和 设置的较大值\defaultaddspace，其用法与\\[\defaultaddspace]中一样tabular。

其次，\chemfiginput已经创建了一个tikzpicture环境，不建议（通常也不支持）嵌套tikzpicture。您可以将所需的tikzpicture环境选项传递给chemfig style={...}。

下面是一个例子

  • 额外的\\被删除，并\defaultaddspace设置为适当的值，并且
  • 嵌套tikzpicture被删除（在 的定义中\callchemfigsymbol）
\documentclass[border=6pt,active]{standalone}%
\usepackage{booktabs}%
%\usepackage{miscchemsym}%
\usepackage{chemfig}%
\usepackage{filecontents}%
\usepackage{tikz}%
\usepackage{catchfile}%

% chemfigdo
\newcommand{\chemfigdo}[2]{\chemfig[#2]{#1}}%

% chemfiginput
\newcommand{\chemfiginput}[2][]{%
\CatchFileDef{\chemfiginputtemp}{#2}{\csname CF_sanitizecatcode\endcsname}%
\expandafter\chemfigdo\expandafter{\chemfiginputtemp}{#1}%
}%

% create new command for tikzpicture call
\newcommand\callchemfigsymbol[1]{%
  \chemfiginput[
      atom style={scale=\chemfigscale},
      atom sep=\chemfigatomsep,
      chemfig style={
        baseline=(current bounding box.center),
        color=\chemfigcolor,
        line width=\chemfiglinewidth
      }
    ]{#1}%
}

% define the atom sep
\newlength{\chemfigatomsep}%
\setlength{\chemfigatomsep}{2.75em}%

% define the line width
\newlength{\chemfiglinewidth}%
\setlength{\chemfiglinewidth}{0.75pt}%

% define the scale
\def\chemfigscale{0.8}

% define the color
\def\chemfigcolor{red!40!black}

% define separation length
\setlength{\defaultaddspace}{25pt}


\begin{document}


\begin{filecontents}{methane_pseudo_3D_stereo.tex}
           H% 2
     -[:270]C% 1
              (
        -[:200]H% 4
              )
              (
         <[:310]H% 5
              )
    <:[:350]H% 3
\end{filecontents}


\begin{filecontents}{sulfurhexafluoride_pseudo_3D_stereo.tex}
           F% 1
     -[:90]S% 2
              (
        <[:337.5]F% 3
              )
              (
        <[:202.5]F% 4
              )
              (
         <:[:22.5]F% 5
              )
              (
         -[:90]F% 7
              )
    <:[:157.5]F% 6
\end{filecontents}%


\begin{filecontents}{trifluoromethylsulfurpentafluoride_pseudo_3D_stereo.tex}
F% 2
    -[:300]C% 1
              (
        -[:240]F% 3
              )
              (
        -[:180]F% 4
              )
          -S% 5
              (
        <[:240]F% 6
              )
              (
        <[:120]F% 7
              )
              (
        <:[:300]F% 8
              )
              (
              -F% 10
              )
     <:[:60]F% 9
\end{filecontents}%


\begin{tabular}{cc}
  \toprule
  \textbf{Compound name} & \textbf{Structure} \\
  \midrule
  Methane & \callchemfigsymbol{methane_pseudo_3D_stereo.tex} \\[\defaultaddspace]
  Sulfurhexafluoride & \callchemfigsymbol{sulfurhexafluoride_pseudo_3D_stereo.tex} \\[\defaultaddspace]
  Trifluoromethyl-sulfurpentafluoride & \callchemfigsymbol{trifluoromethylsulfurpentafluoride_pseudo_3D_stereo.tex} \\[\defaultaddspace]
  \bottomrule
\end{tabular}

\end{document}

在此处输入图片描述

跟进：

将每个都对齐\chemfiginput到其中心还不够好。默认情况下，chemfig使用第一个原子的碱基作为整个分子的碱基。由于 OP 的分子代码是某个程序的输出，可能很难控制哪个原子是第一个，因此可以@{<node name>}在任何原子之前使用并使用chemfig style={baseline=(<node name>.base)}标记原子的碱基作为整个分子的碱基。

此外，在下面的增强示例中，提供了一个新tikz选项enlarge bounding box by，以禁止\\[\defaultaddspace]并提供更一致的垂直空间。

这对于垂直对齐和垂直空间来说都更好，不是吗？ 在此处输入图片描述

\documentclass[border=6pt,active]{standalone}%
\usepackage{booktabs}%
%\usepackage{miscchemsym}%
\usepackage{chemfig}
\usepackage{filecontents}
\usepackage{tikz}
\usepackage{catchfile}

% chemfigdo
\newcommand{\chemfigdo}[2]{\chemfig[#2]{#1}}

% chemfiginput
\newcommand{\chemfiginput}[2][]{%
  \CatchFileDef{\chemfiginputtemp}{#2}{\csname CF_sanitizecatcode\endcsname}%
  \expandafter\chemfigdo\expandafter{\chemfiginputtemp}{#1}%
}

\tikzset{
  % #1 = left, #2 = lower, #3 = right, #4 = upper
  enlarge bounding box by/.style n args={4}{
    execute at end picture={
      \path ([shift={(-#1, -#2)}]current bounding box.south west) --
            ([shift={(#3, #4)}]current bounding box.north east);
    }
  }
}

% create new command for tikzpicture call
\newcommand\callchemfigsymbol[2][current bounding box.center]{%
  \chemfiginput[
      atom style={scale=\chemfigscale},
      atom sep=\chemfigatomsep,
      chemfig style={
        enlarge bounding box by={0pt}{3pt}{0pt}{3pt},
        baseline=(#1),
        color=\chemfigcolor,
        line width=\chemfiglinewidth
      }
    ]{#2}%
}

% define the atom sep
\newlength{\chemfigatomsep}%
\setlength{\chemfigatomsep}{2.75em}%

% define the line width
\newlength{\chemfiglinewidth}%
\setlength{\chemfiglinewidth}{0.75pt}%

% define the scale
\def\chemfigscale{0.8}

% define the color
\def\chemfigcolor{red!40!black}

% define separation length
%\setlength{\defaultaddspace}{20pt}


\begin{document}


\begin{filecontents}[overwrite]{methane_pseudo_3D_stereo.tex}
           H% 2
     -[:270]@{base}C% 1
              (
        -[:200]H% 4
              )
              (
         <[:310]H% 5
              )
    <:[:350]H% 3
\end{filecontents}


\begin{filecontents}[overwrite]{sulfurhexafluoride_pseudo_3D_stereo.tex}
           F% 1
     -[:90]@{base}S% 2
              (
        <[:337.5]F% 3
              )
              (
        <[:202.5]F% 4
              )
              (
         <:[:22.5]F% 5
              )
              (
         -[:90]F% 7
              )
    <:[:157.5]F% 6
\end{filecontents}%


\begin{filecontents}[overwrite]{trifluoromethylsulfurpentafluoride_pseudo_3D_stereo.tex}
F% 2
    -[:300]C% 1
              (
        -[:240]F% 3
              )
              (
        -[:180]@{base}F% 4
              )
          -S% 5
              (
        <[:240]F% 6
              )
              (
        <[:120]F% 7
              )
              (
        <:[:300]F% 8
              )
              (
              -F% 10
              )
     <:[:60]F% 9
\end{filecontents}%

\begin{tabular}{cc}
  \toprule
  \textbf{Compound name} & \textbf{Structure} \\
  \midrule
  Methane & \callchemfigsymbol[base.base]{methane_pseudo_3D_stereo.tex} \\
  Sulfurhexafluoride & \callchemfigsymbol[base.base]{sulfurhexafluoride_pseudo_3D_stereo.tex} \\
  Trifluoromethyl-sulfurpentafluoride & \callchemfigsymbol[base.base]{trifluoromethylsulfurpentafluoride_pseudo_3D_stereo.tex} \\
  \bottomrule
\end{tabular}

\end{document}

混合更精细的周围空间，不接触chemfig物体的内容

主要变化： - 新tikz选项enlarge bounding box by -\defaultaddspace用于指定每个周围的额外垂直空间\callchemfigsymbol - 使用\\而不是\\[\defaultaddspace]内部tabular

\documentclass[border=6pt,active]{standalone}%
\usepackage{booktabs}%
%\usepackage{miscchemsym}%
\usepackage{chemfig}%
\usepackage{filecontents}%
\usepackage{tikz}%
\usepackage{catchfile}%

\tikzset{
  % #1 = left, #2 = lower, #3 = right, #4 = upper
  enlarge bounding box by/.style n args={4}{
    execute at end picture={
      \path ([shift={(-#1, -#2)}]current bounding box.south west) --
            ([shift={(#3, #4)}]current bounding box.north east);
    }
  }
}

% chemfigdo
\newcommand{\chemfigdo}[2]{\chemfig[#2]{#1}}%

% chemfiginput
\newcommand{\chemfiginput}[2][]{%
  \CatchFileDef{\chemfiginputtemp}{#2}{\csname CF_sanitizecatcode\endcsname}%
  \expandafter\chemfigdo\expandafter{\chemfiginputtemp}{#1}%
}%

% create new command for tikzpicture call
\newcommand\callchemfigsymbol[1]{%
  \chemfiginput[
      atom style={scale=\chemfigscale},
      atom sep=\chemfigatomsep,
      chemfig style={
        enlarge bounding box by={0pt}{\defaultaddspace}{0pt}{\defaultaddspace},
        baseline=(current bounding box.center),
        color=\chemfigcolor,
        line width=\chemfiglinewidth
      }
    ]{#1}%
}

% define the atom sep
\newlength{\chemfigatomsep}%
\setlength{\chemfigatomsep}{2.75em}%

% define the line width
\newlength{\chemfiglinewidth}%
\setlength{\chemfiglinewidth}{0.75pt}%

% define the scale
\def\chemfigscale{0.8}

% define the color
\def\chemfigcolor{red!40!black}

% define separation length
\setlength{\defaultaddspace}{3pt}


\begin{document}

%% To save space, three filecontents environments are ignored

\begin{tabular}{cc}
  \toprule
  \textbf{Compound name} & \textbf{Structure} \\
  \midrule
  Methane & \callchemfigsymbol{methane_pseudo_3D_stereo.tex} \\
  Sulfurhexafluoride & \callchemfigsymbol{sulfurhexafluoride_pseudo_3D_stereo.tex} \\
  Trifluoromethyl-sulfurpentafluoride & \callchemfigsymbol{trifluoromethylsulfurpentafluoride_pseudo_3D_stereo.tex} \\
  \bottomrule
\end{tabular}

\end{document}

在此处输入图片描述

附言

自 LaTeX2e 版本 2019-10-01 起，包的实用程序filecontents已合并到 LaTeX2e 格式中，因此无需加载filecontents包。

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