Gromacs
2024.4
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Inherits TestWithParam< EnergyOutputTestParameters >.
Test fixture to test energy output.
The class is initialized to maximize amount of energy terms printed. The test is run for different combinations of temperature and pressure control schemes. Different number of printed steps is also tested.
Public Member Functions | |
void | setStepData (double *testValue) |
Helper function to generate synthetic data to output. More... | |
void | checkEdrFile (const char *fileName, int frameCount) |
Check if the contents of the .edr file correspond to the reference data. More... | |
Public Attributes | |
TestFileManager | fileManager_ |
File manager. | |
ener_file_t | energyFile_ |
Energy (.edr) file. | |
t_inputrec | inputrec_ |
Input data. | |
gmx_mtop_t | mtop_ |
Topology. | |
double | time_ |
Simulation time. | |
real | tmass_ |
Total mass. | |
std::unique_ptr< gmx_enerdata_t > | enerdata_ |
Potential energy data. | |
gmx_ekindata_t | ekindata_ |
Kinetic energy data (for temperatures output) | |
t_state | state_ |
System state. | |
matrix | box_ |
PBC box. | |
tensor | totalVirial_ |
Total virial. | |
tensor | pressure_ |
Pressure. | |
std::vector< std::string > | groupNameStrings_ = { "Protein", "Water", "Lipid" } |
Names for the groups. | |
std::vector< std::vector< char > > | groupNameCStrings_ |
Names for the groups as C strings. | |
std::vector< char * > | groupNameHandles_ |
Handles to the names as C strings in the way needed for SimulationGroups. | |
rvec | muTotal_ |
Total dipole momentum. | |
t_commrec | cr_ |
Communication record. | |
std::unique_ptr< Constraints > | constraints_ |
Constraints object (for constraints RMSD output in case of LINCS) | |
std::string | logFilename_ |
Temporary output filename. | |
std::string | edrFilename_ |
Temporary energy output filename. | |
FILE * | log_ |
Pointer to a temporary output file. | |
unique_cptr< FILE, fcloseWrapper > | logFileGuard_ |
Log file wrapper. | |
TestReferenceData | refData_ |
Reference data. | |
TestReferenceChecker | checker_ |
Checker for reference data. | |
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inline |
Check if the contents of the .edr file correspond to the reference data.
The code below is based on the 'gmx dump' tool.
[in] | fileName | Name of the file to check. |
[in] | frameCount | Number of frames to check. |
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inline |
Helper function to generate synthetic data to output.
[in,out] | testValue | Base value fr energy data. |