Class designed to store all results that can be used as output by the program.
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#include <Results.h>
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| | Results (int nbAtomParam, int nbStepsParam) |
| | Basic constructor.
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| ~Results () |
| | Destructor.
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| int | getNbAtom () |
| | Returns the number of atom.
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| void | updateCubePauli (int index, double &self) |
| | Function used to store self descriptor for current grid node.
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| void | updateCube (int index, LocalData &data, double &rho, double &lambda) |
| | Function used to update the cube values using index and the vectors' norms.
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| void | updateCubeFC (int index, LocalData &data) |
| | Function used to update the cube values with basis change using index and the vectors' norms.
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| void | updateAtom (int i, LocalData &data) |
| | Function used to update the atom values using index and the vectors' norms.
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| void | update (int index, double rho, double value=0.0) |
| | Function used to update the values using a given value.
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void | sum () |
| | Function used to threads values together.
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void | intermolecular (bool check, int pos) |
| | Function used to threads values together.
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| double | get (int index, int type) |
| | Gets the indicated value and given index.
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| double * | get (int type) |
| | Gets the indicated value.
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| bool * | getShouldPrint () |
| | Gets the indicated values of intermolecular checking.
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| double | getsumdgInter () |
| | returns the sumdgInter grid integration property
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| double | getscoreInterac () |
| | returns the scoreInterac grid integration property
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| void | setsumdgInter (double *newvalue) |
| | Set the sumdgInter grid integration property.
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void | setscoreInterac (double newvalue) |
| | Set the scoreInterac grid integration property.
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static const int | DGSIE =16 |
| | TO DOCUMENT.
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static const int | DKSIE =17 |
| | TO DOCUMENT.
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int | nbAtom |
| | Number of atom focused.
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int | fullSize |
| | Full number of iteration in the main loop.
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double * | cubedeltaGIntra |
| | Promolecular cube to store deltag INTRA.
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double * | cubedeltaGInter |
| | Promolecular cube to store deltag INTER.
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double * | cubedeltaGIntraFC |
| | Promolecular cube to store deltag INTRA with basis change.
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double * | cubedeltaGInterFC |
| | Promolecular cube to store deltag INTER with basis change.
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double * | cubeRho |
| | TO DOCUMENT.
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double * | cubeRDG |
| | TO DOCUMENT.
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bool * | intermolecularCheck |
| | TO DOCUMENT.
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double | sumdgInter |
| | result of the dgInter integration over the grid
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double | scoreInterac |
| | result of the dgInter*rho^4/3, integration over the grid
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double ** | sumDeltaGInterAtom |
| | TO DOCUMENT.
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unsigned int | nbThreads |
| | The number of threads for the current run.
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Class designed to store all results that can be used as output by the program.
◆ Results()
| Results::Results |
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int | nbAtomParam, |
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int | nbStepsParam ) |
Basic constructor.
- Parameters
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| nbAtomParam | The number of focused atom. |
| nbStepsParam | the number of steps for the grid crossing in each axis |
◆ get() [1/2]
| double Results::get |
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int | index, |
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int | type ) |
Gets the indicated value and given index.
- Parameters
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| index | index of the value |
| type | the type of value |
- Returns
- the current type of value
◆ get() [2/2]
| double * Results::get |
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int | type | ) |
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Gets the indicated value.
- Parameters
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- Returns
- the current type of value
◆ getNbAtom()
| int Results::getNbAtom |
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| ) |
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Returns the number of atom.
- Returns
- the number of atom
◆ getscoreInterac()
| double Results::getscoreInterac |
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returns the scoreInterac grid integration property
- Returns
- scoreInterac
◆ getShouldPrint()
| bool * Results::getShouldPrint |
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Gets the indicated values of intermolecular checking.
- Returns
- the current the values array
◆ getsumdgInter()
| double Results::getsumdgInter |
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returns the sumdgInter grid integration property
- Returns
- sumdgInter
◆ setsumdgInter()
| void Results::setsumdgInter |
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double * | newvalue | ) |
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Set the sumdgInter grid integration property.
- Parameters
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◆ update()
| void Results::update |
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int | index, |
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double | rho, |
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double | value = 0.0 ) |
Function used to update the values using a given value.
- Parameters
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| index | index value |
| rho | the previously calculated value of rho |
| value | value |
◆ updateAtom()
| void Results::updateAtom |
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int | i, |
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LocalData & | data ) |
Function used to update the atom values using index and the vectors' norms.
- Parameters
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| i | Atom index value |
| data | the previously calculated norms (cf Gradient) |
◆ updateCube()
| void Results::updateCube |
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int | index, |
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LocalData & | data, |
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double & | rho, |
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double & | lambda ) |
Function used to update the cube values using index and the vectors' norms.
- Parameters
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| index | grid index value |
| data | the Gradients |
| rho | the previously calculated value of rho |
| lambda | second lambda value |
◆ updateCubeFC()
| void Results::updateCubeFC |
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int | index, |
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LocalData & | data ) |
Function used to update the cube values with basis change using index and the vectors' norms.
- Parameters
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| index | = input = position of current point in the grid represented as a one dimension array |
| data | = input = an object containing results like grad, gradIGM, ... but not rho |
◆ updateCubePauli()
| void Results::updateCubePauli |
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int | index, |
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double & | self ) |
Function used to store self descriptor for current grid node.
- Parameters
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| index | grid index value |
| input | --> the self promolecular descriptor |
The documentation for this class was generated from the following files: