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simple.h

/* simple.h -- definition of the simple internal coordinate classes
 *
 *      THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
 *      "UNITED STATES GOVERNMENT WORK".  IT WAS WRITTEN AS A PART OF THE
 *      AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE.  THIS MEANS IT
 *      CANNOT BE COPYRIGHTED.  THIS SOFTWARE IS FREELY AVAILABLE TO THE
 *      PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
 *      RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
 *
 *  Author:
 *      E. T. Seidl
 *      Bldg. 12A, Rm. 2033
 *      Computer Systems Laboratory
 *      Division of Computer Research and Technology
 *      National Institutes of Health
 *      Bethesda, Maryland 20892
 *      Internet: seidl@alw.nih.gov
 *      February, 1993
 */

#ifndef _intco_simple_h
#define _intco_simple_h

#ifdef __GNUC__
#pragma interface
#endif


#include <iostream>

#include <util/class/class.h>
#include <util/state/state.h>
#include <util/keyval/keyval.h>
#include <chemistry/molecule/molecule.h>
#include <chemistry/molecule/coor.h>

#include <math/scmat/vector3.h>

// ////////////////////////////////////////////////////////////////////////

class SimpleCo : public IntCoor {
  protected:
    int natoms_;
    int *atoms;

  public:
    SimpleCo();
    SimpleCo(int,const char* =0);
    SimpleCo(const Ref<KeyVal>&,int natom);

    virtual ~SimpleCo();

    int natoms() const;
    int operator[](int i) const;

    void save_data_state(StateOut&);
    SimpleCo(StateIn&);

    virtual int operator==(SimpleCo&);
    int operator!=(SimpleCo&u);

    // these IntCoor members are implemented in term of
    // the calc_force_con and calc_intco members.
    double force_constant(Ref<Molecule>&);
    void update_value(const Ref<Molecule>&);
    void bmat(const Ref<Molecule>&,RefSCVector&bmat,double coef = 1.0);

    virtual double calc_force_con(Molecule&) = 0;
    virtual double calc_intco(Molecule&, double* =0, double =1) = 0;

    void print_details(const Ref<Molecule> &,
                       std::ostream& = ExEnv::out()) const;
    
    int equivalent(Ref<IntCoor>&);
  };



// ///////////////////////////////////////////////////////////////////////

#define SimpleCo_DECLARE(classname)                                           \
  public:                                                                     \
    virtual classname& operator=(const classname&);                           \
    SimpleCo& operator=(const SimpleCo&);                                     \
    double calc_force_con(Molecule&);                                         \
    double calc_intco(Molecule&, double* =0, double =1);                      \
    classname(StateIn&);                                                      \
    void save_data_state(StateOut&);                                          \
  private:

#define SimpleCo_IMPL_eq(classname)                                           \
SimpleCo& classname::operator=(const SimpleCo& c)                             \
{                                                                             \
  classname *cp = dynamic_cast<classname*>((SimpleCo*)&c);                            \
  if(cp) {                                                                    \
      *this=*cp;                                                              \
    }                                                                         \
  else {                                                                      \
      natoms_ = 0;                                                            \
      atoms = 0;                                                              \
    }                                                                         \
                                                                              \
  return *this;                                                               \
  }

#define SimpleCo_IMPL_StateIn(classname)                                      \
classname::classname(StateIn&si):                                             \
  SimpleCo(si)                                                                \
{                                                                             \
}

#define SimpleCo_IMPL_save_data_state(classname)                              \
void classname::save_data_state(StateOut&so)                                  \
{                                                                             \
  SimpleCo::save_data_state(so);                                              \
}

#define SimpleCo_IMPL(classname)                \
        SimpleCo_IMPL_eq(classname)             \
        SimpleCo_IMPL_StateIn(classname)        \
        SimpleCo_IMPL_save_data_state(classname)

// ///////////////////////////////////////////////////////////////////////

class StreSimpleCo : public SimpleCo {
SimpleCo_DECLARE(StreSimpleCo)
  public:
    StreSimpleCo();
    StreSimpleCo(const StreSimpleCo&);
    StreSimpleCo(const char*, int, int);
    StreSimpleCo(const Ref<KeyVal>&);

    ~StreSimpleCo();

    const char * ctype() const;

    double bohr() const;
    double angstrom() const;
    double preferred_value() const;
  };

typedef StreSimpleCo Stre;

// ///////////////////////////////////////////////////////////////////////

static const double rtd = 180.0/3.14159265358979323846;

class BendSimpleCo : public SimpleCo { 
SimpleCo_DECLARE(BendSimpleCo)
  public:
    BendSimpleCo();
    BendSimpleCo(const BendSimpleCo&);
    BendSimpleCo(const char*, int, int, int);
    BendSimpleCo(const Ref<KeyVal>&);

    ~BendSimpleCo();

    const char * ctype() const;
    
    double radians() const;
    double degrees() const;
    double preferred_value() const;
  };

typedef BendSimpleCo Bend;

// ///////////////////////////////////////////////////////////////////////

class TorsSimpleCo : public SimpleCo { 
SimpleCo_DECLARE(TorsSimpleCo)
  public:
    TorsSimpleCo();
    TorsSimpleCo(const TorsSimpleCo&);
    TorsSimpleCo(const char *refr, int, int, int, int);
    TorsSimpleCo(const Ref<KeyVal>&);

    ~TorsSimpleCo();

    const char * ctype() const;
    
    double radians() const;
    double degrees() const;
    double preferred_value() const;
  };

typedef TorsSimpleCo Tors;

// ///////////////////////////////////////////////////////////////////////

class ScaledTorsSimpleCo : public SimpleCo { 
SimpleCo_DECLARE(ScaledTorsSimpleCo)
  private:
    double old_torsion_;
  public:
    ScaledTorsSimpleCo();
    ScaledTorsSimpleCo(const ScaledTorsSimpleCo&);
    ScaledTorsSimpleCo(const char *refr, int, int, int, int);
    ScaledTorsSimpleCo(const Ref<KeyVal>&);

    ~ScaledTorsSimpleCo();

    const char * ctype() const;
    
    double radians() const;
    double degrees() const;
    double preferred_value() const;
  };

typedef ScaledTorsSimpleCo ScaledTors;

// ///////////////////////////////////////////////////////////////////////

/*
The OutSimpleCo class describes an out-of-plane internal coordinate
of a molecule.  The input is described in the documentation of its parent
class SimpleCo.

Designating the four atoms as \f$a\f$, \f$b\f$, \f$c\f$, and \f$d\f$ and
their cartesian positions as \f$\bar{r}_a\f$, \f$\bar{r}_b\f$,
\f$\bar{r}_c\f$, and \f$\bar{r}_d\f$, the value of the coordinate,
\f$\tau\f$, is given by

\f[ \bar{u}_{ab} = \frac{\bar{r}_a - \bar{r}_b}{\| \bar{r}_a - \bar{r}_b \|}\f]
\f[ \bar{u}_{cb} = \frac{\bar{r}_b - \bar{r}_c}{\| \bar{r}_c - \bar{r}_b \|}\f]
\f[ \bar{u}_{db} = \frac{\bar{r}_c - \bar{r}_d}{\| \bar{r}_c - \bar{r}_b \|}\f]
\f[ \bar{n}_{bcd}= \frac{\bar{u}_{cb} \times \bar{u}_{db}}
                     {\| \bar{u}_{cb} \times \bar{u}_{db} \|}\f]
\f[ \phi         = \arcsin ( \bar{u}_{ab} \cdot \bar{n}_{bcd} )\f]

*/
class OutSimpleCo : public SimpleCo { 
SimpleCo_DECLARE(OutSimpleCo)
  public:
    OutSimpleCo();
    OutSimpleCo(const OutSimpleCo&);
    OutSimpleCo(const char *refr, int, int, int, int);
    OutSimpleCo(const Ref<KeyVal>&);

    ~OutSimpleCo();

    const char * ctype() const;
    
    double radians() const;
    double degrees() const;
    double preferred_value() const;
  };

typedef OutSimpleCo Out;

// ///////////////////////////////////////////////////////////////////////

class LinIPSimpleCo : public SimpleCo { 
SimpleCo_DECLARE(LinIPSimpleCo)
  private:
    SCVector3 u2;
  public:
    LinIPSimpleCo();
    LinIPSimpleCo(const LinIPSimpleCo&);
    LinIPSimpleCo(const char *refr, int, int, int, const SCVector3 &u);
    LinIPSimpleCo(const Ref<KeyVal>&);

    ~LinIPSimpleCo();

    const char * ctype() const;

    double radians() const;
    double degrees() const;
    double preferred_value() const;
  };

typedef LinIPSimpleCo LinIP;

// ///////////////////////////////////////////////////////////////////////

class LinOPSimpleCo : public SimpleCo { 
SimpleCo_DECLARE(LinOPSimpleCo)
  private:
    SCVector3 u2;
  public:
    LinOPSimpleCo();
    LinOPSimpleCo(const LinOPSimpleCo&);
    LinOPSimpleCo(const char *refr, int, int, int, const SCVector3 &u);
    LinOPSimpleCo(const Ref<KeyVal>&);

    ~LinOPSimpleCo();

    const char * ctype() const;

    double radians() const;
    double degrees() const;
    double preferred_value() const;
  };

typedef LinOPSimpleCo LinOP;

#endif /* _intco_simple_h */

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End:

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