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IGMPlot 3.16
Optimized IGMplot version able to use wfn/wfx/xyz files
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Class designed to store the program's main dataprovide some utilities concerning those. More...
#include <ProgData.h>

Public Member Functions | |
| ProgData (int nbAtomMolAParam, int nbAtomMolBParam, int nbTotalAtomParam, int numLigandParam, std::vector< std::pair< unsigned int, unsigned int > > &chosenBondsParam) | |
| Constructor. | |
| ~ProgData () | |
| Destructor. | |
| void | addAtom (int type, double posx, double posy, double posz, bool setLIGAND=false, bool WFNmode=false, bool HirshMode=false) |
| Adds an atom with the given properties to the atom's array. | |
| void | validate (double *increments, double ligandRadius, bool setLIGAND, bool QMmode) |
| Ends the atom adding and update the coordinates before reporting whether the values are consistent. | |
| void | setCube (double *cubeParam) |
| Sets the given cube has the reference cube to the problem. | |
| void | setRadius (double *radiusParam) |
| Sets the given radius has the reference cube to the problem. | |
| unsigned int | getNbBond () |
| Gets the number of studied bonds. | |
| int | getNbAtom () |
| Gets the number of atom. | |
| int | getNbAtomMolA () |
| Gets the number of atom in molecule A. | |
| int | getNbAtomMolB () |
| Gets the number of atom in molecule B. | |
| double | getMaxCoord (int axis) |
| Gets the max coordinate for the given axis. | |
| double | getMinCoord (int axis) |
| Gets the min coordinate for the given axis. | |
| int | getNbSteps (int axis) |
| Gets the number of steps for the given axis. | |
| std::string | getGridBoxDefinition () |
| Gets the way the box was deinied by user. | |
| void | setNbAtomMolA (int newValue) |
| setter for nbAtomMolA variable | |
| void | setNbAtomMolB (int newValue) |
| setter for nbAtomMolB variable | |
| void | setNbSteps (int nbStepsX, int nbStepsY, int nbStepsZ) |
| Function to manually set the number of steps of each axis (IBSI case) | |
| void | storeBondLength (unsigned int ibond, double length) |
| Function to manually store the length of a studied bond (IBSI case) | |
| void | storeBondVector (unsigned int ibond, double ABx, double ABy, double ABz) |
| Function to manually store the vector components of the AB bond. | |
| void | setIBSI (unsigned int ibond, double newValue) |
| Function to manually set the IBSI score of a studied bond (IBSI case) | |
| void | setBAF (unsigned int ibond, double newValue) |
| Function to manually set the BDA score of a studied bond (IBSI case) | |
| double | getIBSI (int ibond) |
| Function to manually get the IBSI score of a studied bond (IBSI case) | |
| double | getBAF (int ibond) |
| Function to manually get the BDA score of a studied bond (IBSI case) | |
Data Fields | |
| int * | atomTypes |
| arry of atom's type | |
| positions_t | atomPositions |
| Each atom's position. | |
| bond_t * | bonds |
| array of studied bonds (QM treatment) | |
Class designed to store the program's main dataprovide some utilities concerning those.
| ProgData::ProgData | ( | int | nbAtomMolAParam, |
| int | nbAtomMolBParam, | ||
| int | nbTotalAtomParam, | ||
| int | numLigandParam, | ||
| std::vector< std::pair< unsigned int, unsigned int > > & | chosenBondsParam ) |
Constructor.
| nbAtomMolAParam | : the number of atoms in molecule A |
| nbAtomMolBParam | : the number of atoms in molecule B |
| nbTotalAtomParam, | the total number of atoms |
| numLigandParam | : the molecule index corresponding to the ligand |
| chosenBondsParam | : the studied bonds (only for QM treatment) |
| void ProgData::addAtom | ( | int | type, |
| double | posx, | ||
| double | posy, | ||
| double | posz, | ||
| bool | setLIGAND = false, | ||
| bool | WFNmode = false, | ||
| bool | HirshMode = false ) |
Adds an atom with the given properties to the atom's array.
| type | the type of the atom |
| posx | the position of the atom on the x axis |
| posy | the position of the atom on the y axis |
| posz | the position of the atom on the z axis |
| setLIGAND | : input --> says if the user has supplied or not the index of the ligand within the two fragments |
| WFNmode | indicates if we are using WFN file (not by default) |
| HirshMode | indicates if we are using the Hirshfeld partition (not by default) |

| double ProgData::getBAF | ( | int | ibond | ) |
Function to manually get the BDA score of a studied bond (IBSI case)
| ibond | The bond index |
| std::string ProgData::getGridBoxDefinition | ( | ) |
Gets the way the box was deinied by user.
| double ProgData::getIBSI | ( | int | ibond | ) |
Function to manually get the IBSI score of a studied bond (IBSI case)
| ibond | The bond index |
| double ProgData::getMaxCoord | ( | int | axis | ) |
Gets the max coordinate for the given axis.
| axis | the given axis |
| double ProgData::getMinCoord | ( | int | axis | ) |
Gets the min coordinate for the given axis.
| axis | : the given axis |

| int ProgData::getNbAtom | ( | ) |
Gets the number of atom.

| int ProgData::getNbAtomMolA | ( | ) |
Gets the number of atom in molecule A.

| int ProgData::getNbAtomMolB | ( | ) |
Gets the number of atom in molecule B.

| unsigned int ProgData::getNbBond | ( | ) |
Gets the number of studied bonds.
| int ProgData::getNbSteps | ( | int | axis | ) |
Gets the number of steps for the given axis.
| axis | : the given axis |

| void ProgData::setBAF | ( | unsigned int | ibond, |
| double | newValue ) |
Function to manually set the BDA score of a studied bond (IBSI case)
| ibond | The bond index |
| newValue | The BDA score |
| void ProgData::setCube | ( | double * | cubeParam | ) |
Sets the given cube has the reference cube to the problem.
| cubeParam | the cube |

| void ProgData::setIBSI | ( | unsigned int | ibond, |
| double | newValue ) |
Function to manually set the IBSI score of a studied bond (IBSI case)
| ibond | The bond index |
| newValue | The IBSI score |
| void ProgData::setNbAtomMolA | ( | int | newValue | ) |
setter for nbAtomMolA variable
| newValue | The new value for this variable |
| void ProgData::setNbAtomMolB | ( | int | newValue | ) |
setter for nbAtomMolB variable
| newValue | The new value for this variable |
| void ProgData::setNbSteps | ( | int | nbStepsX, |
| int | nbStepsY, | ||
| int | nbStepsZ ) |
Function to manually set the number of steps of each axis (IBSI case)
| nbStepsX | The number of steps for X axis |
| nbStepsY | The number of steps for Y axis |
| nbStepsZ | The number of steps for Z axis |

| void ProgData::setRadius | ( | double * | radiusParam | ) |
Sets the given radius has the reference cube to the problem.
| radiusParam | : the radius |

| void ProgData::storeBondLength | ( | unsigned int | ibond, |
| double | length ) |
Function to manually store the length of a studied bond (IBSI case)
| ibond | The bond index |
| length | The bond length |
| void ProgData::storeBondVector | ( | unsigned int | ibond, |
| double | ABx, | ||
| double | ABy, | ||
| double | ABz ) |
Function to manually store the vector components of the AB bond.
| ibond | index for storing the vector components |
| ABx | the x component |
| ABy | the y component |
| ABz | the z component |
| void ProgData::validate | ( | double * | increments, |
| double | ligandRadius, | ||
| bool | setLIGAND, | ||
| bool | QMmode ) |
Ends the atom adding and update the coordinates before reporting whether the values are consistent.
| increments | the increments values |
| ligandRadius | the radius around the ligand that has been provided |
| setLIGAND | : input --> to tell if the index of the ligand has been supplied or not by user |
| QMmode | : input --> to tell if the QUANTUM mode is enabled or not |

