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

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: