src/gromacs/gmxpreprocess/fflibutil.cpp

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  35 #include "gmxpre.h"
  36
  37 #include "fflibutil.h"
  38
  39 #include <cstring>
  40
  41 #include <string>
  42 #include <vector>
  43
  44 #include "gromacs/utility/cstringutil.h"
  45 #include "gromacs/utility/datafilefinder.h"
  46 #include "gromacs/utility/dir_separator.h"
  47 #include "gromacs/utility/directoryenumerator.h"
  48 #include "gromacs/utility/exceptions.h"
  49 #include "gromacs/utility/fatalerror.h"
  50 #include "gromacs/utility/futil.h"
  51 #include "gromacs/utility/path.h"
  52 #include "gromacs/utility/smalloc.h"
  53 #include "gromacs/utility/stringutil.h"
  54
  55 const char *fflib_forcefield_dir_ext()
  56 {
  57     return ".ff";
  58 }
  59
  60 const char *fflib_forcefield_itp()
  61 {
  62     return "forcefield.itp";
  63 }
  64
  65 const char *fflib_forcefield_doc()
  66 {
  67     return "forcefield.doc";
  68 }
  69
  70 void fflib_filename_base(const char *filename, char *filebase, int maxlen)
  71 {
  72     const char *cptr;
  73     char       *ptr;
  74
  75     cptr = strrchr(filename, DIR_SEPARATOR);
  76     if (cptr != nullptr)
  77     {
  78         /* Skip the separator */
  79         cptr += 1;
  80     }
  81     else
  82     {
  83         cptr = filename;
  84     }
  85     if (strlen(filename) >= static_cast<size_t>(maxlen))
  86     {
  87         gmx_fatal(FARGS, "filename is longer (%zu) than maxlen (%d)",
  88                   strlen(filename), maxlen);
  89     }
  90     strcpy(filebase, cptr);
  91     /* Remove the extension */
  92     ptr = strrchr(filebase, '.');
  93     if (ptr != nullptr)
  94     {
  95         ptr[0] = '\0';
  96     }
  97 }
  98
  99 std::vector<std::string> fflib_search_file_end(const char *ffdir,
 100                                                const char *file_end,
 101                                                bool        bFatalError)
 102 {
 103     try
 104     {
 105         std::string              ffdirFull(gmx::getLibraryFileFinder().findFile(ffdir));
 106         std::vector<std::string> result
 107             = gmx::DirectoryEnumerator::enumerateFilesWithExtension(
 108                         ffdirFull.c_str(), file_end, true);
 109         if (result.empty() && bFatalError)
 110         {
 111             std::string message
 112                 = gmx::formatString("Could not find any files ending on '%s' "
 113                                     "in the force field directory '%s'",
 114                                     file_end, ffdir);
 115             GMX_THROW(gmx::InvalidInputError(message));
 116         }
 117         for (std::string &filename : result)
 118         {
 119             filename = gmx::Path::join(ffdir, filename);
 120         }
 121         return result;
 122     }
 123     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
 124 }
 125
 126 std::vector<gmx::DataFileInfo> fflib_enumerate_forcefields()
 127 {
 128     const char *const              dirend   = fflib_forcefield_dir_ext();
 129     const char *const              filename = fflib_forcefield_itp();
 130     std::vector<gmx::DataFileInfo> candidates
 131         = gmx::getLibraryFileFinder().enumerateFiles(
 132                     gmx::DataFileOptions(dirend)
 133                         .throwIfNotFound(false));
 134
 135     std::vector<gmx::DataFileInfo> result;
 136     for (size_t i = 0; i < candidates.size(); ++i)
 137     {
 138         std::string testPath(gmx::Path::join(
 139                                      candidates[i].dir, candidates[i].name, filename));
 140         // TODO: Consider also checking that the directory can be listed.
 141         if (gmx::File::exists(testPath, gmx::File::returnFalseOnError))
 142         {
 143             result.push_back(candidates[i]);
 144         }
 145     }
 146
 147     // TODO: Consider merging this into enumerateFiles(), such that the error
 148     // could also list the directories searched.
 149     if (result.empty())
 150     {
 151         std::string message
 152             = gmx::formatString("No force fields found (files with name '%s' "
 153                                 "in subdirectories ending on '%s')",
 154                                 filename, dirend);
 155         GMX_THROW(gmx::InvalidInputError(message));
 156     }
 157
 158     return result;
 159 }
 160
 161 bool fflib_fexist(const std::string &file)
 162 {
 163     return !gmx::findLibraryFile(file, true, false).empty();
 164 }
 165
 166
 167 FILE *fflib_open(const std::string &file)
 168 {
 169     std::string fileFullPath = gmx::findLibraryFile(file);
 170     fprintf(stderr, "Opening force field file %s\n", fileFullPath.c_str());
 171     return gmx_ffopen(fileFullPath, "r");
 172 }