Gromacs
2019-beta2
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Functions | |
std::string | generateTprInput (TestFileManager *fileManager, const std::string &filename) |
Generates a tpr for the test. More... | |
void | generateAndReadTprInput (const std::string &filename, gmx_mtop_t *mtop, t_inputrec *ir) |
Generates and reads a tpr for the test. More... | |
void gmx::test::anonymous_namespace{report-methods.cpp}::generateAndReadTprInput | ( | const std::string & | filename, |
gmx_mtop_t * | mtop, | ||
t_inputrec * | ir | ||
) |
Generates and reads a tpr for the test.
Generates a tpr from a sample pdb file using grompp, and reads it in to have access to the system information for print out.
[in] | filename | Basename of the input and output files. |
[in] | mtop | Pointer to topology datastructure to populate. |
[in] | ir | Pointer to inputrec to populate. |
std::string gmx::test::anonymous_namespace{report-methods.cpp}::generateTprInput | ( | TestFileManager * | fileManager, |
const std::string & | filename | ||
) |
Generates a tpr for the test.
Generates the tpr from a sample pdb file using grompp,and returns the path to the file as std::string for reading it in later.
[in] | fileManager | Filemanager to keep track of the input file. |
[in] | filename | Basename of the input and output files. |