Collective Variables Module - Developer Documentation
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Public Member Functions | Private Attributes | List of all members
UIestimator::UIestimator Class Reference
Collaboration diagram for UIestimator::UIestimator:
Collaboration graph
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Public Member Functions

 UIestimator (const std::vector< double > &lowerboundary_input, const std::vector< double > &upperboundary_input, const std::vector< double > &width_input, const std::vector< double > &krestr_input, const std::string &output_filename_input, const int output_freq_input, const bool restart_input, const std::vector< std::string > &input_filename_input, const double temperature_input)
 
bool update (cvm::step_number, std::vector< double > x, std::vector< double > y)
 
void update_output_filename (const std::string &filename)
 
void calc_pmf ()
 
void calc_1D_pmf ()
 
void write_1D_pmf ()
 
void writehead (std::ostream &os) const
 
void write_interal_data ()
 
void write_files ()
 
void read_inputfiles (const std::vector< std::string > filename)
 

Private Attributes

std::vector< n_vector< double > > sum_x
 
std::vector< n_vector< double > > sum_x_square
 
n_vector< int > count_y
 
n_matrix distribution_x_y
 
int dimension
 
std::vector< double > lowerboundary
 
std::vector< double > upperboundary
 
std::vector< double > width
 
std::vector< double > krestr
 
std::string output_filename
 
int output_freq
 
bool restart
 
std::vector< std::string > input_filename
 
double temperature
 
n_vector< std::vector< double > > grad
 
n_vector< int > count
 
n_vector< double > oneD_pmf
 
n_vector< std::vector< double > > input_grad
 
n_vector< int > input_count
 
std::vector< n_vector< double > > x_av
 
std::vector< n_vector< double > > sigma_square
 
bool written
 
bool written_1D
 

The documentation for this class was generated from the following file: