Gromacs
2022.2
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All meta-data that is shared for one output file type for one bias.
Public Member Functions | |
OutputFile (const std::string &filename, const std::string &baseTitle, int numBias, int biasIndex) | |
Constructor, Set the output base file name and title. More... | |
void | initializeAwhOutputFile (int subBlockStart, int numSubBlocks, const AwhBiasParams &awhBiasParams, AwhGraphSelection graphSelection, EnergyUnit energyUnit, real kTValue) |
Initializes the output file setup for the AWH output. More... | |
void | initializeFrictionOutputFile (int subBlockStart, int numSubBlocks, const AwhBiasParams &awhBiasParams, EnergyUnit energyUnit, real kTValue) |
Initializes the output file setup for the fricion output. More... | |
FILE * | openBiasOutputFile (double time, const gmx_output_env_t *oenv) const |
Opens a single output file for a bias, prints title and legends. More... | |
void | writeData (const t_enxblock &block, int subBlockStart, FILE *fp) const |
Writes data selected from block to file. More... | |
OutputFile::OutputFile | ( | const std::string & | filename, |
const std::string & | baseTitle, | ||
int | numBias, | ||
int | biasIndex | ||
) |
Constructor, Set the output base file name and title.
Result is a valid object, but will produce empty output files.
[in] | filename | The name for output files, frame time, and possibly bias number, will be added per file/frame. |
[in] | baseTitle | The base title of the plot, the bias number might be added. |
[in] | numBias | The total number of AWH biases in the system. |
[in] | biasIndex | The index of this bias. |
void OutputFile::initializeAwhOutputFile | ( | int | subBlockStart, |
int | numSubBlocks, | ||
const AwhBiasParams & | awhBiasParams, | ||
AwhGraphSelection | graphSelection, | ||
EnergyUnit | energyUnit, | ||
real | kTValue | ||
) |
Initializes the output file setup for the AWH output.
[in] | subBlockStart | Index of the first sub-block to write in the energy frame. |
[in] | numSubBlocks | The total number of sub-blocks in the framw. |
[in] | awhBiasParams | The AWH bias parameters. |
[in] | graphSelection | Selects which graphs to plot. |
[in] | energyUnit | Requested energy unit in output. |
[in] | kTValue | kB*T in kJ/mol. |
void OutputFile::initializeFrictionOutputFile | ( | int | subBlockStart, |
int | numSubBlocks, | ||
const AwhBiasParams & | awhBiasParams, | ||
EnergyUnit | energyUnit, | ||
real | kTValue | ||
) |
Initializes the output file setup for the fricion output.
Initializes the output file setup for the fricion output (note that the filename is not set here).
[in] | subBlockStart | Index of the first sub-block to write in the energy frame. |
[in] | numSubBlocks | The total number of sub-blocks in the framw. |
[in] | awhBiasParams | The AWH bias parameters. |
[in] | energyUnit | Requested energy unit in output. |
[in] | kTValue | kB*T in kJ/mol. |
FILE * OutputFile::openBiasOutputFile | ( | double | time, |
const gmx_output_env_t * | oenv | ||
) | const |
Opens a single output file for a bias, prints title and legends.
[in] | time | The time for of frame to be written. |
[in] | oenv | The output environment. |
void OutputFile::writeData | ( | const t_enxblock & | block, |
int | subBlockStart, | ||
FILE * | fp | ||
) | const |
Writes data selected from block
to file.
Prints data selected by outputFile
from block
to fp
.
[in] | block | The energy block with the data to write. |
[in] | subBlockStart | The sub-block start index. |
[in] | fp | The file pointer. |