src/gromacs/gmxpreprocess/keyvaluetreemdpwriter.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2017, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \internal \file
  36  * \brief
  37  * Defines a function to write a flat key-value tree to look like
  38  * old-style mdp output.
  39  *
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  * \ingroup module_gmxpreprocess
  42  */
  43 #include "gmxpre.h"
  44
  45 #include "keyvaluetreemdpwriter.h"
  46
  47 #include <string>
  48
  49 #include "gromacs/utility/gmxassert.h"
  50 #include "gromacs/utility/keyvaluetree.h"
  51 #include "gromacs/utility/strconvert.h"
  52 #include "gromacs/utility/stringutil.h"
  53 #include "gromacs/utility/textwriter.h"
  54
  55 namespace gmx
  56 {
  57
  58 void writeKeyValueTreeAsMdp(TextWriter               *writer,
  59                             const KeyValueTreeObject &tree)
  60 {
  61     for (const auto &prop : tree.properties())
  62     {
  63         const auto &value = prop.value();
  64         GMX_RELEASE_ASSERT(!value.isObject(), "Only flat key-value trees can be written as mdp");
  65
  66         // Recognize a special key prefix that identifies comment
  67         // lines. This mechanism is not pretty, but our plan is to
  68         // write key-value trees, rather than old-style mdp, and
  69         // comments will need different handling then.
  70         if (prop.key().compare(0, 7, "comment") == 0)
  71         {
  72             GMX_RELEASE_ASSERT(prop.value().isType<std::string>(), "Comments must have string-typed values");
  73             auto comment = prop.value().cast<std::string>();
  74             // TODO Consider implementing an MdpTextWriter that can
  75             // format an array of strings suitably, e.g. by prefixing
  76             // each line like "; %s". We'd need to implement arrays of
  77             // objects, such a comment key to be able to refer to an
  78             // array of strings. Also, we'd want to have a plan to
  79             // write such comments in whatever replaces the mdp
  80             // format.
  81             writer->writeLine(comment);
  82         }
  83         else
  84         {
  85             writer->writeString(formatString("%-24s = ", prop.key().c_str()));
  86             if (value.isArray())
  87             {
  88                 bool first = true;
  89                 for (const auto &elem : value.asArray().values())
  90                 {
  91                     GMX_RELEASE_ASSERT(!elem.isObject() && !elem.isArray(),
  92                                        "Arrays of objects not currently implemented");
  93                     if (!first)
  94                     {
  95                         writer->writeString(" ");
  96                     }
  97                     writer->writeString(simpleValueToString(elem));
  98                     first = false;
  99                 }
 100             }
 101             else
 102             {
 103                 writer->writeString(simpleValueToString(value));
 104             }
 105             writer->writeLine();
 106         }
 107     }
 108 }
 109
 110 } // namespace gmx