src/gromacs/gmxpreprocess/fflibutil.h

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  35
  36 #ifndef GMX_GMXPREPROCESS_FFLIBUTIL_H
  37 #define GMX_GMXPREPROCESS_FFLIBUTIL_H
  38
  39 #include <cstdio>
  40
  41 #include <string>
  42 #include <vector>
  43
  44 #include "gromacs/utility/basedefinitions.h"
  45 #include "gromacs/utility/datafilefinder.h"
  46
  47 /*! \brief
  48  * Enumerates forcefields in the data directories.
  49  */
  50 std::vector<gmx::DataFileInfo> fflib_enumerate_forcefields();
  51
  52 const char *fflib_forcefield_dir_ext();
  53 /* Returns the name of the force field directory extension */
  54
  55 const char *fflib_forcefield_itp();
  56 /* Returns the name of the main forcefield itp file */
  57
  58 const char *fflib_forcefield_doc();
  59 /* Returns the name of the forcefield documentation file */
  60
  61 void fflib_filename_base(const char *filename, char *filebase, int maxlen);
  62 /* Return the base file name of filename in base,
  63  * i.e. remove path and extension, if present.
  64  * base should be at least of size maxlen.
  65  */
  66
  67 std::vector<std::string> fflib_search_file_end(const char *ffdir,
  68                                                const char *file_end,
  69                                                bool        bFatalError);
  70 /* Search for files ending on file_end in the force field directory fflib.
  71  * fflib should be in the GROMACS lib.path.
  72  * Return the number of files and the file names in filenames.
  73  */
  74
  75 bool fflib_fexist(const std::string &file);
  76 /* Check if a file exists in the force field library */
  77
  78 FILE *fflib_open(const std::string &file);
  79 /* Open force field library file "file" for reading.
  80  * "file" should contain the whole path to the force field library,
  81  * either absolute or relative to the current dir.
  82  */
  83
  84 #endif