src/gromacs/gmxpreprocess/fflibutil.cpp

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