Restraint

Geometric Restraints. More...

Functions
void	tinker::egeomData (RcOp)
void	tinker::egeom (int vers)

Variables
int	tinker::npfix
int *	tinker::ipfix
int(*	tinker::kpfix )[3]
real *	tinker::xpfix
real *	tinker::ypfix
real *	tinker::zpfix
real(*	tinker::pfix )[2]
int	tinker::ngfix
	Number of group distance restraints to be applied. More...
int(*	tinker::igfix )[2]
	Group numbers defining each group distance restraint. More...
real(*	tinker::gfix )[3]
	Force constant and target range for each group distance. More...
int	tinker::ndfix
int(*	tinker::idfix )[2]
real(*	tinker::dfix )[3]
int	tinker::nafix
int(*	tinker::iafix )[3]
real(*	tinker::afix )[3]
int	tinker::ntfix
int(*	tinker::itfix )[4]
real(*	tinker::tfix )[3]
EnergyBuffer	tinker::eg
VirialBuffer	tinker::vir_eg
grad_prec *	tinker::degx
grad_prec *	tinker::degy
grad_prec *	tinker::degz
energy_prec	tinker::energy_eg
virial_prec	tinker::virial_eg [9]

Detailed Description

Geometric Restraints.

Function Documentation

egeom()

void tinker::egeom

(

int

vers

)

egeomData()

void tinker::egeomData

(

RcOp

)

Variable Documentation

afix

real(* tinker::afix)[3]

extern

degx

grad_prec* tinker::degx

extern

degy

grad_prec* tinker::degy

extern

degz

grad_prec* tinker::degz

extern

dfix

real(* tinker::dfix)[3]

extern

eg

EnergyBuffer tinker::eg

extern

energy_eg

energy_prec tinker::energy_eg

extern

gfix

real(* tinker::gfix)[3]

extern

Force constant and target range for each group distance.

iafix

int(* tinker::iafix)[3]

extern

idfix

int(* tinker::idfix)[2]

extern

igfix

int(* tinker::igfix)[2]

extern

Group numbers defining each group distance restraint.

ipfix

int* tinker::ipfix

extern

itfix

int(* tinker::itfix)[4]

extern

kpfix

int(* tinker::kpfix)[3]

extern

nafix

int tinker::nafix

extern

ndfix

int tinker::ndfix

extern

ngfix

int tinker::ngfix

extern

Number of group distance restraints to be applied.

npfix

int tinker::npfix

extern

ntfix

int tinker::ntfix

extern

pfix

real(* tinker::pfix)[2]

extern

tfix

real(* tinker::tfix)[3]

extern

vir_eg

VirialBuffer tinker::vir_eg

extern

virial_eg

virial_prec tinker::virial_eg[9]

extern

xpfix

real* tinker::xpfix

extern

ypfix

real* tinker::ypfix

extern

zpfix

real* tinker::zpfix

extern