tinker9/molecule_8h_source.html

#pragma once

#include "ff/precision.h"

#include "tool/rcman.h"


namespace tinker {


struct Molecule

{

   int nmol;

   int (*imol)[2];

   int* kmol;

   int* molecule;

   double totmass;

   double* molmass;

};


struct Group

{

   int ngrp;

   int* kgrp;

   int* grplist;

   int (*igrp)[2];

   double* grpmass;

   real* wgrp;

};


void coupleData(RcOp);

void moleculeData(RcOp);

void groupData(RcOp);


//====================================================================//

//                                                                    //

//                          Global Variables                          //

//                                                                    //

//====================================================================//


const int couple_maxn12 = 8;

TINKER_EXTERN int (*couple_i12)[couple_maxn12];

TINKER_EXTERN int* couple_n12;

TINKER_EXTERN Molecule molecule;

TINKER_EXTERN Group grp;


}

TINKER_EXTERN
#define TINKER_EXTERN
Definition: macro.h:108

tinker::Molecule::molmass
double * molmass
Molecular weight for each molecule in the system.
Definition: molecule.h:17

tinker::Group::wgrp
real * wgrp
Weight for each set of group-group interactions.
Definition: molecule.h:28

tinker::Molecule::totmass
double totmass
Total weight of all the molecules in the system.
Definition: molecule.h:16

tinker::Molecule::molecule
int * molecule
Number of the molecule to which each atom belongs.
Definition: molecule.h:15

tinker::Group::kgrp
int * kgrp
Contiguous list of the atoms in each group.
Definition: molecule.h:24

tinker::Molecule::nmol
int nmol
Total number of separate molecules in the system.
Definition: molecule.h:12

tinker::Group::grpmass
double * grpmass
Total mass of all the atoms in each group.
Definition: molecule.h:27

tinker::Molecule::imol
int(* imol)[2]
First and last atom of each molecule in the list.
Definition: molecule.h:13

tinker::Group::igrp
int(* igrp)[2]
First and last atom of each group in the list.
Definition: molecule.h:26

tinker::Group::grplist
int * grplist
Number of the group to which each atom belongs.
Definition: molecule.h:25

tinker::Group::ngrp
int ngrp
Total number of atom groups in the system.
Definition: molecule.h:23

tinker::Molecule::kmol
int * kmol
Contiguous list of the atoms in each molecule.
Definition: molecule.h:14

tinker::molecule
Molecule molecule

tinker::couple_i12
int(* couple_i12)[couple_maxn12]

tinker::couple_n12
int * couple_n12

tinker::coupleData
void coupleData(RcOp)

tinker::grp
Group grp

tinker::moleculeData
void moleculeData(RcOp)

tinker::couple_maxn12
const int couple_maxn12
Definition: molecule.h:41

tinker::groupData
void groupData(RcOp)

tinker::Group
Partitioning of system into atom groups.
Definition: molecule.h:22

tinker::Molecule
Individual molecules in current system.
Definition: molecule.h:11

tinker::real
float real
Definition: precision.h:80

tinker::ResourceOperation
ResourceOperation
Definition: rcman.h:46

tinker
Definition: testrt.h:9