MMF Parameters

#include "Spirit/Parameters_MMF.h"

Set Output

Parameters_MMF_Set_Output_Tag

void Parameters_MMF_Set_Output_Tag(State *state, const char * tag, int idx_image=-1, int idx_chain=-1)

Set the tag placed in front of output file names.

If the tag is “

Parameters_MMF_Set_Output_Folder

void Parameters_MMF_Set_Output_Folder(State *state, const char * folder, int idx_image=-1, int idx_chain=-1)

Set the folder, where output files are placed.

Parameters_MMF_Set_Output_General

void Parameters_MMF_Set_Output_General(State *state, bool any, bool initial, bool final, int idx_image=-1, int idx_chain=-1)

Set whether to write any output files at all.

Parameters_MMF_Set_Output_Energy

void Parameters_MMF_Set_Output_Energy(State *state, bool step, bool archive, bool spin_resolved, bool divide_by_nos, bool add_readability_lines, int idx_image=-1, int idx_chain=-1)

Set whether to write energy output files.

  • step: whether to write a new file after each set of iterations
  • archive: whether to append to an archive file after each set of iterations
  • spin_resolved: whether to write a file containing the energy of each spin
  • divide_by_nos: whether to divide energies by the number of spins
  • add_readability_lines: whether to separate columns by lines

Parameters_MMF_Set_Output_Configuration

void Parameters_MMF_Set_Output_Configuration(State *state, bool step, bool archive, int filetype, int idx_image=-1, int idx_chain=-1)

Set whether to write spin configuration output files.

  • step: whether to write a new file after each set of iterations
  • archive: whether to append to an archive file after each set of iterations
  • filetype: the format in which the data is written

Parameters_MMF_Set_N_Iterations

void Parameters_MMF_Set_N_Iterations(State *state, int n_iterations, int n_iterations_log, int idx_image=-1, int idx_chain=-1)

Set the number of iterations and how often to log and write output.

  • n_iterations: the maximum number of iterations
  • n_iterations_log: the number of iterations after which status is logged and output written

Set Parameters

Parameters_MMF_Set_N_Modes

void Parameters_MMF_Set_N_Modes(State *state, int n_modes, int idx_image=-1, int idx_chain=-1)

Set the number of modes to be calculated at each iteration.

Parameters_MMF_Set_N_Mode_Follow

void Parameters_MMF_Set_N_Mode_Follow(State *state, int n_mode_follow, int idx_image=-1, int idx_chain=-1)

Set the index of the mode to follow.

Get Output

Parameters_MMF_Get_Output_Tag

const char * Parameters_MMF_Get_Output_Tag(State *state, int idx_image=-1, int idx_chain=-1)

Returns the output file tag.

Parameters_MMF_Get_Output_Folder

const char * Parameters_MMF_Get_Output_Folder(State *state, int idx_image=-1, int idx_chain=-1)

Returns the output folder.

Parameters_MMF_Get_Output_General

void Parameters_MMF_Get_Output_General(State *state, bool * any, bool * initial, bool * final, int idx_image=-1, int idx_chain=-1)

Retrieves whether to write any output at all.

Parameters_MMF_Get_Output_Energy

void Parameters_MMF_Get_Output_Energy(State *state, bool * step, bool * archive, bool * spin_resolved, bool * divide_by_nos, bool * add_readability_lines, int idx_image=-1, int idx_chain=-1)

Retrieves the energy output settings.

Parameters_MMF_Get_Output_Configuration

void Parameters_MMF_Get_Output_Configuration(State *state, bool * step, bool * archive, int * filetype, int idx_image=-1, int idx_chain=-1)

Retrieves the spin configuration output settings.

Parameters_MMF_Get_N_Iterations

void Parameters_MMF_Get_N_Iterations(State *state, int * iterations, int * iterations_log, int idx_image=-1, int idx_chain=-1)

Returns the maximum number of iterations and the step size.

Get Parameters

Parameters_MMF_Get_N_Modes

int Parameters_MMF_Get_N_Modes(State *state, int idx_image=-1, int idx_chain=-1)

Returns the number of modes calculated at each iteration.

Parameters_MMF_Get_N_Mode_Follow

int Parameters_MMF_Get_N_Mode_Follow(State *state, int idx_image=-1, int idx_chain=-1)

Returns the index of the mode which to follow.