IGMPlot: param_t Struct Reference

IGMPlot 3.16 Optimized IGMplot version able to use wfn/wfx/xyz files

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Data Fields
param_t Struct Reference

Structure used for the storage of the parameters read from the parameter file param.igm. More...

`#include <general.h>`

Collaboration diagram for param_t:

## Data Fields
std::string | molAFileName
| The name of the files of the molecule A.
std::string | molBFileName
| The name of the files of the molecule B.
std::string | outputName
| The output name.
double | radiusRoundLigand
| The radius around the molecule (in angstrom)
double | intermolecular
| The intermolecular value.
int | numLigand
| The number of the molecule.
int | nbFiles
| The number of files.
int | outputType
| The type of the option OUTPUT.
double | radius [4]
| The arguments of the option RADIUS.
double | cutoffs [2]
| The arguments of the option CUTOFFS.
double | cutplot [2]
| The arguments of the option CUTLOT.
double | cutplotIGM [2]
| The arguments of the option CUTPLOT_IGM.
double | vmdcolrangIGM [2]
| The arguments of the option VMD_COLRANG_IGM.
double | cube [6]
| The argument of the option CUBE.
double | increments [3]
| The increments for xyz dimensions.
bool | cubeUsed
| True if CUBE has been used.
bool | radiusUsed
| True if RADIUS has beed used.
bool | cubefrag
| True if CUBEFRAG has been used.
double | bondcut
| Bond environement cutoff (primitive cutoff) used for IBSI.
bool | paramFound [SIZE_PARAM]
| Array used to know which parameters were given *‍/.
unsigned int | coremo
| Number of core Molecular Orbitals excluded from BDA calculations.
int | CHARGE
| The CHARGE (>0 <-> CATION or <0 <-> ANION) of the system studied.
double | cutpeakIntra [2]
| The arguments of the option PEAKFOCUS.

## Detailed Description

Structure used for the storage of the parameters read from the parameter file param.igm.

The documentation for this struct was generated from the following file:

- src/include/general.h