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IGMPlot 3.16
Optimized IGMplot version able to use wfn/wfx/xyz files
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implementation of methods declared in toolbox.h More...

Functions | |
| double | getMaxFromPrec3DMatrix (double ***_3DMatrix, const unsigned int dimX, const unsigned int dimY, const unsigned int dimZ, double ***rho, const double lowerlimit, const double upperlimit) |
| From a 3D matrix, return the maximum value found. | |
| double | getMinFromPrec3DMatrix (double ***_3DMatrix, const unsigned int dimX, const unsigned int dimY, const unsigned int dimZ, double ***rho, const double lowerlimit, const double upperlimit) |
| From a 3D matrix, return the maximum value found. | |
| double | getMaxFrom2Matrices (double ***cube1, double ***cube2, double threshold, const unsigned int dimX, const unsigned int dimY, const unsigned int dimZ) |
| From cube1, return the maximum value found for which cube2 > threshold. | |
| double | getMaxFromPrecVectorized3DMatrix (double *_Vectorized3DMatrix, double *cubeRho, const double lowerlimit, const double upperlimit, unsigned int dimX, const unsigned int dimY, const unsigned int dimZ) |
| From a Vectorized 3D matrix, return the maximum value found. | |
| std::string | getCondensedInformationFromNumericSet (std::set< int > numericValues) |
| From a set of numeric value, return a string version of the content with interval (if the information is 1,2,3,4,5,6,9; return "1-6, 9") | |
| void | space (size_t nbSpaces, size_t limit) |
| Print spaces characters. | |
| void | printCurrentState (unsigned int done, unsigned int total, time_t ellapsed) |
| Tool to display timing info for user. | |
| double | getScalarProduct (const double *vectorA, const double *vectorB) |
| Tool procedure computing scalar product between two 3D vectors. | |
| double | getCrossProductMagn (const double *vectorA, const double *vectorB) |
| computes the magnitude of the cross product between two given vectors | |
| double | getNormOfVector (const double *vectorA) |
| Tool procedure computing the norm of a given 3D vector. | |
| bool | isStringInt (const std::string s) |
| function to test that a string really represents an integer | |
| bool | invSym33 (double M[3][3], double MINV[3][3]) |
| function that computes the inverse of a 3x3 symmetric matrix | |
| int | modulo (int a, int b) |
| function that returns the modulo of a by b (works for negative a values) | |
| double | distance (double a[3], double b[3]) |
| function that returns the distance between two points a and b | |
| void | getTransposed (double **M1, double M2[3][3]) |
| function that take the transposed matrix of M1 and put it in M2 | |
| void | getTransposed (double M1[3][3], double M2[3][3]) |
| function that takes the transposed matrix of M1 and put it in M2 | |
| bool | isNumeric (std::string const &str) |
| function that takes a string as input and check it is numeric | |
implementation of methods declared in toolbox.h
| double distance | ( | double | a[3], |
| double | b[3] ) |
function that returns the distance between two points a and b
| a | --> the first point |
| b | --> the second point |


| std::string getCondensedInformationFromNumericSet | ( | std::set< int > | numericValues | ) |
From a set of numeric value, return a string version of the content with interval (if the information is 1,2,3,4,5,6,9; return "1-6, 9")
| numericValues | The set that contains numeric values (so sorted and unique) |

| double getCrossProductMagn | ( | const double * | vectorA, |
| const double * | vectorB ) |
computes the magnitude of the cross product between two given vectors
| vectorA | The first vector |
| vectorB | The second vector |
| double getMaxFrom2Matrices | ( | double *** | cube1, |
| double *** | cube2, | ||
| double | threshold, | ||
| const unsigned int | dimX, | ||
| const unsigned int | dimY, | ||
| const unsigned int | dimZ ) |
From cube1, return the maximum value found for which cube2 > threshold.
| cube1 | The matrix where to find the maximum value |
| cube2 | The matrix providing the condition test |
| dimX | The first dimension of the matrix |
| dimY | The second dimension of the matrix |
| dimZ | The third dimension of the matrix |

| double getMaxFromPrec3DMatrix | ( | double *** | _3DMatrix, |
| const unsigned int | dimX, | ||
| const unsigned int | dimY, | ||
| const unsigned int | dimZ, | ||
| double *** | rho, | ||
| const double | lowerlimit, | ||
| const double | upperlimit ) |
From a 3D matrix, return the maximum value found.
| _3DMatrix | The matrix to parse the cube itself |
| dimX | The first dimension of the matrix |
| dimY | The second dimension of the matrix |
| dimZ | The third dimension of the matrix |
| rho | The ED cube |
| lowerlimit | The lower limit of the ED range used to filter the _3DMatrix cube |
| upperlimit | The upper limit of the ED range used to filter the _3DMatrix cube |

| double getMaxFromPrecVectorized3DMatrix | ( | double * | _Vectorized3DMatrix, |
| double * | cubeRho, | ||
| const double | lowerlimit, | ||
| const double | upperlimit, | ||
| unsigned int | dimX, | ||
| const unsigned int | dimY, | ||
| const unsigned int | dimZ ) |
From a Vectorized 3D matrix, return the maximum value found.
| _Vectorized3DMatrix | The matrix to parse the cube itself |
| cubeRho | The electron density cube serving to filter the _Vectorized3DMatrix |
| lowerlimit | The lower limit of the ED range used to filter the _Vectorized3DMatrix |
| upperlimit | The upper limit of the ED range used to filter the _Vectorized3DMatrix |
| dimX | The first dimension of the matrix |
| dimY | The second dimension of the matrix |
| dimZ | The third dimension of the matrix |

| double getMinFromPrec3DMatrix | ( | double *** | _3DMatrix, |
| const unsigned int | dimX, | ||
| const unsigned int | dimY, | ||
| const unsigned int | dimZ, | ||
| double *** | rho, | ||
| const double | lowerlimit, | ||
| const double | upperlimit ) |
From a 3D matrix, return the maximum value found.
| _3DMatrix | The matrix to parse the cube itself |
| dimX | The first dimension of the matrix |
| dimY | The second dimension of the matrix |
| dimZ | The third dimension of the matrix |
| rho | The ED cube |
| lowerlimit | The lower limit of the ED range used to filter the _3DMatrix cube |
| upperlimit | The upper limit of the ED range used to filter the _3DMatrix cube |

| double getNormOfVector | ( | const double * | vectorA | ) |
Tool procedure computing the norm of a given 3D vector.
| vectorA | The vector to compute the norm |

| double getScalarProduct | ( | const double * | vectorA, |
| const double * | vectorB ) |
Tool procedure computing scalar product between two 3D vectors.
| vectorA | The first vector |
| vectorB | The second vector |

| void getTransposed | ( | double ** | M1, |
| double | M2[3][3] ) |
function that take the transposed matrix of M1 and put it in M2
| M1 | --> the first matrix (pointer of pointer here) |
| M2 | --> the second matrix (2D array here) |

| void getTransposed | ( | double | M1[3][3], |
| double | M2[3][3] ) |
function that takes the transposed matrix of M1 and put it in M2
| M1 | --> the first matrix (2D array here) |
| M2 | --> the second matrix (2D array here) |
| bool invSym33 | ( | double | M[3][3], |
| double | MINV[3][3] ) |
function that computes the inverse of a 3x3 symmetric matrix
| M | the matrix to be inversed |
| MINV | the inversed matrix |

| bool isNumeric | ( | std::string const & | str | ) |
function that takes a string as input and check it is numeric

| bool isStringInt | ( | const std::string | s | ) |
function to test that a string really represents an integer
| s | a string s |

| int modulo | ( | int | a, |
| int | b ) |
function that returns the modulo of a by b (works for negative a values)
| a | --> the numerator |
| b | --> the divisor |
| void printCurrentState | ( | unsigned int | done, |
| unsigned int | total, | ||
| time_t | ellapsed ) |
Tool to display timing info for user.
| done | The number of grid points completed |
| total | The total number of grid point to process |
| ellapsed | The time spent until now |

| void space | ( | size_t | nbSpaces, |
| size_t | limit = 100 ) |
Print spaces characters.
| nbSpaces | thenumber of space to print |
| limit | the upper bound for avoid odd behavior |
