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unsigned int min_multiplicator (unsigned int orig, unsigned int mult) |
return minimum multiplicator to fulfill result * mult >= orig
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void write_fes (std::string fname, std::vector< float > fes, std::string header_comment, std::map< std::string, float > stringMap) |
write free energies as column into given file
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void write_pops (std::string fname, std::vector< std::size_t > pops, std::string header_comment, std::map< std::string, float > stringMap) |
write populations as column into given file
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std::vector< std::size_t > read_clustered_trajectory (std::string filename) |
read states from trajectory (given as plain text file)
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void write_clustered_trajectory (std::string filename, std::vector< std::size_t > traj, std::string header_comment, std::map< std::string, float > stringMap) |
write state trajectory into plain text file
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| std::string stringprintf (const std::string &str,...) |
printf-version for std::string More...
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std::vector< float > read_free_energies (std::string filename) |
read free energies from plain text file
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| std::pair< Neighborhood, Neighborhood > read_neighborhood (const std::string filename) |
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| std::vector< std::size_t > read_concat_limits (std::string filename) |
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| void write_neighborhood (const std::string filename, const Neighborhood &nh, const Neighborhood &nh_high_dens, std::string header_comment, std::map< std::string, float > stringMap) |
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std::map< std::size_t, std::size_t > microstate_populations (std::vector< std::size_t > traj) |
compute microstate populations from clustered trajectory
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void check_concat_limits (std::vector< std::size_t > concat_limits, std::size_t n_frames) |
check if concat limits were passed correctly
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float read_next_float (std::ifstream &ifs) |
read the next float of ifstream
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void read_comments (std::string filename, std::map< std::string, float > &stringMap) |
read comments of stringMap from file. Comments should start with #@
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void append_commentsMap (std::string &header_comment, std::map< std::string, float > &stringMap) |
append commentsMap to header comment
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template<typename NUM > |
| std::vector< NUM > read_single_column (std::string filename) |
read single column of numbers from given file. number type (int, float, ...) given as template parameter
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template<typename NUM > |
| void write_single_column (std::string filename, std::vector< NUM > dat, std::string header_comment, bool with_scientific_format=false) |
write single column of numbers to given file. number type (int, float, ...) given as template parameter
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template<typename KEY , typename VAL > |
| void write_map (std::string filename, std::map< KEY, VAL > mapping, std::string header_comment, bool val_then_key=false) |
write key-value map to plain text file with key as first and value as second column
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| template<typename NUM > |
| std::tuple< NUM *, std::size_t, std::size_t > read_coords (std::string filename, std::vector< std::size_t > usecols=std::vector< std::size_t >()) |
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template<typename NUM > |
| void free_coords (NUM *coords) |
free memory pointing to coordinates
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| template<typename NUM > |
| std::vector< NUM > dim1_sorted_coords (const NUM *coords, std::size_t n_rows, std::size_t n_cols) |
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| template<typename NUM > |
| std::vector< NUM > boxlimits (const std::vector< NUM > &xs, std::size_t boxsize, std::size_t n_rows, std::size_t n_cols) |
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template<typename NUM > |
| std::pair< std::size_t, std::size_t > min_max_box (const std::vector< NUM > &limits, NUM val, NUM radius) |
return indices of min and max boxes around value for given radius.
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template<typename NUM > |
| NUM string_to_num (const std::string &s) |
convert std::string to number of given template format
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template<typename T > |
| std::vector< T > unique_elements (std::vector< T > xs) |
return distinct elements of vector
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