22 #ifndef _intco_simple_h
23 #define _intco_simple_h
32 #include <util/class/class.h>
33 #include <util/state/state.h>
34 #include <util/keyval/keyval.h>
35 #include <chemistry/molecule/molecule.h>
36 #include <chemistry/molecule/coor.h>
38 #include <math/scmat/vector3.h>
142 #define SimpleCo_DECLARE(classname) \
144 virtual classname& operator=(const classname&); \
145 SimpleCo& operator=(const SimpleCo&); \
146 double calc_force_con(Molecule&); \
147 double calc_intco(Molecule&, double* =0, double =1); \
148 classname(StateIn&); \
149 void save_data_state(StateOut&)
151 #define SimpleCo_IMPL_eq(classname) \
152 SimpleCo& classname::operator=(const SimpleCo& c) \
154 classname *cp = dynamic_cast<classname*>((SimpleCo*)&c); \
166 #define SimpleCo_IMPL_StateIn(classname) \
167 classname::classname(StateIn&si): \
172 #define SimpleCo_IMPL_save_data_state(classname) \
173 void classname::save_data_state(StateOut&so) \
175 SimpleCo::save_data_state(so); \
178 #define SimpleCo_IMPL(classname) \
179 SimpleCo_IMPL_eq(classname) \
180 SimpleCo_IMPL_StateIn(classname) \
181 SimpleCo_IMPL_save_data_state(classname)
209 const char *
ctype()
const;
223 static const double rtd = 180.0/M_PI;
254 const char *
ctype()
const;
312 const char *
ctype()
const;
375 const char *
ctype()
const;
424 const char *
ctype()
const;
479 const char *
ctype()
const;
537 const char *
ctype()
const;
void print_details(const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const
Print the coordinate.
const char * ctype() const
Always returns the string "OUT".
The RefSCVector class is a smart pointer to an SCVector specialization.
Definition: matrix.h:55
Serializes objects that derive from SavableState.
Definition: stateout.h:61
The LinOPSimpleCo class describes an out-of-plane component of a linear bend internal coordinate of ...
Definition: simple.h:517
const char * ctype() const
Always returns the string "STRE".
The IntCoor abstract class describes an internal coordinate of a molecule.
Definition: coor.h:46
A template class that maintains references counts.
Definition: ref.h:332
double preferred_value() const
Returns the value of the angle abc in degrees.
double bohr() const
Returns the distance between the two atoms in atomic units.
double preferred_value() const
Returns the value of the angle abc in degrees.
The SimpleCo abstract class describes a simple internal coordinate of a molecule. ...
Definition: simple.h:83
double radians() const
Returns the value of the angle abc in radians.
Restores objects that derive from SavableState.
Definition: statein.h:70
double preferred_value() const
Returns the value of the angle abc in degrees.
double angstrom() const
Returns the distance between the two atoms in angstrom units.
double radians() const
Returns the value of the angle abc in radians.
int operator[](int i) const
Returns the index of the i'th atom in the coordinate.
void bmat(const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0)
Fill in a row of the B matrix.
const char * ctype() const
Always returns the string "LINIP".
double degrees() const
Returns the value of the angle abc in degrees.
static std::ostream & out0()
Return an ostream that writes from node 0.
double degrees() const
Returns the value of the angle abc in degrees.
const char * ctype() const
Always returns the string "BEND".
double radians() const
Returns the value of the angle abc in radians.
void update_value(const Ref< Molecule > &)
Recalculates the value of the coordinate based on the geometry in the Molecule.
The BendSimpleCo class describes an bend internal coordinate of a molecule.
Definition: simple.h:238
virtual double calc_intco(Molecule &, double *=0, double=1)=0
Calculate the value of the coordinate based on what's in Molecule.
double preferred_value() const
Returns the distance between the two atoms in angstrom units.
double degrees() const
Returns the value of the angle abc in degrees.
The LinIPSimpleCo class describes an in-plane component of a linear bend internal coordinate of a mo...
Definition: simple.h:459
int natoms() const
Returns the number of atoms in the coordinate.
double preferred_value() const
Returns the value of the angle abc in degrees.
The Molecule class contains information about molecules.
Definition: molecule.h:127
double degrees() const
Returns the value of the angle abc in degrees.
double radians() const
Returns the value of the angle abc in radians.
const char * ctype() const
Always returns the string "LINIP".
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
int equivalent(Ref< IntCoor > &)
Tests to see if two coordinates are equivalent to each other.
virtual double calc_force_con(Molecule &)=0
Calculates an approximate force constant and returns it's value.
The StreSimpleCo class describes an stretch internal coordinate of a molecule.
Definition: simple.h:193
double force_constant(Ref< Molecule > &)
Returns an approximate force constant (a la Almlof).