forcefields::SpceCcl::Water Struct Reference

Pointers to molecule of water. More...

#include <spce_ccl.hpp>

Public Member Functions
	Water (double const rh1[], double const rh2[], double const ro[], double const rc[], double fh1[], double fh2[], double fo[])
	Water (Water const &w, double fh1[], double fh2[], double fo[])
void	addForces (Water const &w)

Public Attributes
const double *const	rh1_
const double *const	rh2_
const double *const	ro_
const double *const	rc_
double *const	fh1_
double *const	fh2_
double *const	fo_

Detailed Description

Pointers to molecule of water.

Pointers to coordinates and forces of a molecule of water.

Definition at line 78 of file spce_ccl.hpp.

Constructor & Destructor Documentation

Water() [1/2]

forcefields::SpceCcl::Water::Water ( double const rh1[], double const rh2[], double const ro[], double const rc[], double fh1[], double fh2[], double fo[] )

inline

Definition at line 79 of file spce_ccl.hpp.

        : rh1_(rh1),
          rh2_(rh2),
          ro_(ro),
          rc_(rc),
          fh1_(fh1),
          fh2_(fh2),
          fo_(fo) {}

Water() [2/2]

forcefields::SpceCcl::Water::Water ( Water const & w, double fh1[], double fh2[], double fo[] )

inline

Definition at line 88 of file spce_ccl.hpp.

        : rh1_(w.rh1_),
          rh2_(w.rh2_),
          ro_(w.ro_),
          rc_(w.rc_),
          fh1_(fh1),
          fh2_(fh2),
          fo_(fo) {}

Member Function Documentation

addForces()

void forcefields::SpceCcl::Water::addForces ( Water const & w )

inline

Definition at line 96 of file spce_ccl.hpp.

                                   {
      for (int a = 0; a < 3; ++a) {
        fh1_[a] += w.fh1_[a];
        fh2_[a] += w.fh2_[a];
        fo_[a] += w.fo_[a];
      };
    }

Member Data Documentation

fh1_

double* const forcefields::SpceCcl::Water::fh1_

Definition at line 107 of file spce_ccl.hpp.

fh2_

double* const forcefields::SpceCcl::Water::fh2_

Definition at line 108 of file spce_ccl.hpp.

fo_

double* const forcefields::SpceCcl::Water::fo_

Definition at line 109 of file spce_ccl.hpp.

rc_

const double* const forcefields::SpceCcl::Water::rc_

Definition at line 106 of file spce_ccl.hpp.

rh1_

const double* const forcefields::SpceCcl::Water::rh1_

Definition at line 103 of file spce_ccl.hpp.

rh2_

const double* const forcefields::SpceCcl::Water::rh2_

Definition at line 104 of file spce_ccl.hpp.

ro_

const double* const forcefields::SpceCcl::Water::ro_

Definition at line 105 of file spce_ccl.hpp.

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

• /home/runner/work/eOn/eOn/include/eon/potentials/Water/spce_ccl.hpp