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IGMPlot 3.16
Optimized IGMplot version able to use wfn/wfx/xyz files
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Files writing functions. More...


Go to the source code of this file.
Functions | |
| void | outCube (int cubeType, param_t *params, ProgData *data, double *cubeRho, double *cube) |
| Writes down the given cube and some parameters to help interprete it. | |
| void | writeCube (param_t *params, ProgData *data, const char *cubeFileName, double ***rho, double ***cube, const bool usingThreshold=false, const double lowerlimit=0.0, const double upperlimit=0.0, const double defaultValue=0.0) |
| Writes down the given cube and some parameters to help interpreting it. | |
| void | outCubeRDG (param_t *params, ProgData *data, double *cube, double *rho, bool *shouldPrint) |
| Writes down the given RDG cube and some parameters to help interpreting it. | |
| void | outCubeRho (param_t *params, ProgData *data, double *cube) |
| Writes down the given Rho cube and some parameters to help interpreting it. | |
| void | outDat (param_t *params, ProgData *data, Results &results) |
| Writes down the given Rho and RDG cubes. | |
| void | outPercent (param_t *params, Results &results, ProgData *data) |
| Writes down the percentage participation for each atom to the INTER interactions. | |
| void | outPercentQM (param_t params, ProgData *data, double *dgInterAtSum, double dv, unsigned int nbAtoms) |
| Writes down the percentage participation for each atom to the INTER interactions. | |
| void | outVMD (param_t *params, ProgData *data, double max, double deltagIntraMaximumValue, double deltagInterMaximumValue, double dgAtWeakMaxValue) |
| Writes down the VM script for visualisation. | |
| void | writeVMDfiles (param_t *params, ProgData *data, double deltagIntraMaximumValue=0.08, double deltagInterMaximumValue=0.01, double dgAtWeakMaxValue=0.05, std::vector< criticalpoint > cpList=std::vector< criticalpoint >(), double max=0.0, double selfmaxrange=0.0) |
| Writes down the VM script for visualisation (quantum version) | |
| std::string | getWorkPath () |
| returns a string with the current working path | |
| void | writeXYZ (param_t ¶ms, ProgData *data, unsigned int nbAtoms, positions_t &atomCoordinates) |
| write xyz atom coordinates using the xyz file format | |
| void | writeCPTXT (param_t ¶ms, std::vector< criticalpoint > cpList) |
| write the cp.txt output file after a critical point analysis | |
| void | writeAtomDOI (param_t params, ProgData *data, double *dgAtSum, double *dgAtSumW, double *dgAtSumW2, double dvi, unsigned int nbAtoms) |
| write Atom Degree of Interaction find within the atomi IGM framework | |
| void | writeSelfAtomDat (param_t params, ProgData *data, double *pauliAT, unsigned int nbAtoms) |
| write Atom contributions to the Pauli repulsion between two fragments (SELF analysis) | |
Files writing functions.
| std::string getWorkPath | ( | ) |
returns a string with the current working path
Writes down the given cube and some parameters to help interprete it.
| cubeType | : the type of the cube |
| params | : the parameters read at the beginning of the program |
| data | : the data received at the beginning of the program |
| cubeRho | : the cubeRho processed during the program |
| cube | : the cube itself |


| void outCubeRDG | ( | param_t * | params, |
| ProgData * | data, | ||
| double * | cube, | ||
| double * | rho, | ||
| bool * | shouldPrint ) |
Writes down the given RDG cube and some parameters to help interpreting it.
| params | the parameters read at the beginning of the program |
| data | the data received at the beginning of the program |
| cube | the cube itself |
| rho | the density values |
| shouldPrint | TO DOCUMENT |


Writes down the given Rho cube and some parameters to help interpreting it.
| params | the parameters read at the beginning of the program |
| data | the data received at the beginning of the program |
| cube | the cube itself |


Writes down the given Rho and RDG cubes.
| params | the parameters read at the beginning of the program |
| data | the data received at the beginning of the program |
| results | the process results |


Writes down the percentage participation for each atom to the INTER interactions.
| params | the parameters read at the beginning of the program |
| results | the results' values, including delta values |
| the | program's data |


| void outPercentQM | ( | param_t | params, |
| ProgData * | data, | ||
| double * | dgInterAtSum, | ||
| double | dv, | ||
| unsigned int | nbAtoms ) |
Writes down the percentage participation for each atom to the INTER interactions.
| params | the parameters read at the beginning of the program |
| data | to get atom names |
| dgInterAtSum | the atomic contribution values |
| dv | the elementary volume in the grid |
| data | ms the number of atoms in the system |


| void outVMD | ( | param_t * | params, |
| ProgData * | data, | ||
| double | max, | ||
| double | deltagIntraMaximumValue, | ||
| double | deltagInterMaximumValue, | ||
| double | dgAtWeakMaxValue ) |
Writes down the VM script for visualisation.
| params | the parameters read at the beginning of the program |
| data | the program's data |
| max | the maximum percent found |
| deltagIntraMaximumValue | The maximum value found in deltagIntra interaction (useful for VMD files) |
| deltagInterMaximumValue | The maximum value found in deltagInter interaction (useful for VMD files) |
| dgAtWeakMaxValue | The maximum value of the set of atomic contributions to weak interactions |


| void writeAtomDOI | ( | param_t | params, |
| ProgData * | data, | ||
| double * | dgAtSum, | ||
| double * | dgAtSumW, | ||
| double * | dgAtSumW2, | ||
| double | dv, | ||
| unsigned int | nbAtoms ) |
write Atom Degree of Interaction find within the atomi IGM framework
| params | : input --> to retrieve the output filename |
| data | : pointer to a structure containing data like getNbSteps0 ... |
| dgAtSum,dgAtSumW,dgAtSumW2 | : input --> atomic scorings |
| dv | input --> elementary integration volume |
| nbAtoms | the number of atoms in the system |


| void writeCPTXT | ( | param_t & | params, |
| std::vector< criticalpoint > | cpList ) |
write the cp.txt output file after a critical point analysis
| params | : input --> to retrieve the output filename |
| cpList | : input --> structure containing all information about found critical points |

| void writeCube | ( | param_t * | params, |
| ProgData * | data, | ||
| const char * | cubeFileName, | ||
| double *** | rho, | ||
| double *** | cube, | ||
| const bool | usingRhoThreshold, | ||
| const double | lowerlimit, | ||
| const double | upperlimit, | ||
| const double | defaultValue ) |
Writes down the given cube and some parameters to help interpreting it.
| params | the parameters read at the beginning of the program |
| data | the data received at the beginning of the program |
| cubeFileName | Specific part of the file name that will contain the cube values (to identify it ). Convention is : params->outputName + "-" + cubeFileName + ".cube" |
| rho | the rho values processed during the program |
| cube | the cube to write itself |
| usingThreshold | if no need of using threshold, everything is written |
| lowerlimit | the lower limit of the ED range that allows (or not) writing the cube information |
| upperlimit | the upper limit of the ED range that allows (or not) writing the cube information |
| defaultValue | the value if the ED value is out of the [lowerlimit:upperlimit] range |


write Atom contributions to the Pauli repulsion between two fragments (SELF analysis)
| params | : input --> to retrieve the output filename |
| data | : pointer to a structure containing data like getNbSteps0 ... |
| pauliAT | : input --> atomic scorings |
| nbAtoms | the number of atoms in the system |


| void writeVMDfiles | ( | param_t * | params, |
| ProgData * | data, | ||
| double | deltagIntraMaximumValue, | ||
| double | deltagInterMaximumValue, | ||
| double | dgAtWeakMaxValue, | ||
| std::vector< criticalpoint > | cpList, | ||
| double | max, | ||
| double | selfmaxrange ) |
Writes down the VM script for visualisation (quantum version)
| params | the parameters read at the beginning of the program |
| data | the program's data |
| deltagIntraMaximumValue | The maximum value found in deltagIntra interaction (useful for VMD files) |
| deltagInterMaximumValue | The maximum value found in deltagInter interaction (useful for VMD files) |
| dgAtWeakMaxValue | The maximum value of the set of atomic contributions to weak interactions |
| cpList | The list of found critical points |
| max | the maximum value within the atomic contrib to the INTER interactions |
| selfmaxrange | the maximum SELF value to color dg/rho with SELF |


| void writeXYZ | ( | param_t & | params, |
| ProgData * | data, | ||
| unsigned int | nbAtoms, | ||
| positions_t & | atomCoordinates ) |
write xyz atom coordinates using the xyz file format
| params | : input --> to retrieve the output filename |
| data | : pointer to a structure containing data like getNbSteps0 ... |
| nbAtoms | : input --> number of atom of the system to be printed |
| atomCoordinates | : input --> structure containing information about positions of the atoms (xyz) |

