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GroupMap Class Reference

#include <mole_priv.h>

Collaboration diagram for GroupMap:

Public Member Functions

void updateMolecules (const valarray< double > &b2)
void setup (double *b0vec)
 GroupMap (size_t size)

Data Fields

multi_arr< double, 2 > fion
valarray< double > molElems

Detailed Description

Definition at line 21 of file mole_priv.h.

Constructor & Destructor Documentation

◆ GroupMap()

GroupMap::GroupMap ( size_t size)
inline

Definition at line 27 of file mole_priv.h.

References fion, and molElems.

Member Function Documentation

◆ setup()

void GroupMap::setup ( double * b0vec)

Definition at line 565 of file mole_solve.cpp.

References ASSERT, atom_list, conv, dense, deut, fion, get_ptr(), grouped_elems(), groupspecies, ioQQQ, mole, mole_global, molElems, SMALLABUND, and SMALLFLOAT.

Referenced by mole_solve().

Here is the call graph for this function:

◆ updateMolecules()

void GroupMap::updateMolecules ( const valarray< double > & b2)

Definition at line 665 of file mole_solve.cpp.

References ASSERT, atom_list, b2, DEBUG_ENTRY, fion, groupspecies, mole, and mole_global.

Referenced by funjac(), and mole_solve().

Field Documentation

◆ fion

multi_arr<double,2> GroupMap::fion

Definition at line 23 of file mole_priv.h.

Referenced by funjac(), GroupMap(), setup(), and updateMolecules().

◆ molElems

valarray<double> GroupMap::molElems

Definition at line 24 of file mole_priv.h.

Referenced by funjac(), GroupMap(), and setup().


The documentation for this class was generated from the following files: