OOPSE-1.0/libmdtools/SRI.hpp

#ifndef _SRI_H_
#define _SRI_H_

#include <iostream>

#include "Atom.hpp"
#include "DirectionalAtom.hpp"
#include "AbstractClasses.hpp"

// a little home-made vector structure

struct vect{
  double x;
  double y;
  double z;
  double length;
};

/************************************************************************
 * 
 * This section describes the base bond, bend, and torsion
 * classes. later these classes will be extended to good/evil ends.
 *
 ************************************************************************/

class Bond : public SRI{

public:
  Bond();
  virtual ~Bond();

  void calc_forces();
  int is_constrained() {return c_is_constrained;}
  Constraint *get_constraint() {return c_constraint;}
  void constrain(double bond_distance);

protected:
  virtual double bond_force(double r_ab) = 0;
  void set_atoms( Atom &, Atom & );

  int c_is_constrained;
  Constraint *c_constraint;
  Atom * c_p_a; /* atom a */
  Atom * c_p_b; /* atom b */
};


class Bend : public SRI{
 
public:
  Bend() {}
  virtual ~Bend() {}
  
  virtual void calc_forces();
  int is_constrained() {return 0;}
  Constraint *get_constraint() {return NULL;}
  void constrain(double bond_distance){} /*meaningless for bends */

protected:
  virtual double bend_force(double theta) = 0;
  void set_atoms( Atom &, Atom &, Atom & );

  Atom * c_p_a; /* atom a */
  Atom * c_p_b; /* atom b */
  Atom * c_p_c; /* atom c */
};

class Torsion : public SRI{

public:
  Torsion() {}
  virtual ~Torsion() {}

  void calc_forces();
  int is_constrained() {return 0;}
  Constraint *get_constraint() {return NULL;}
  void constrain(double bond_distance){} /*meaningless for torsions */

  
protected:

  void set_atoms(Atom &, Atom &, Atom &, Atom &);
  virtual double torsion_force(double cos_phi) = 0;

  Atom * c_p_a;
  Atom * c_p_b;
  Atom * c_p_c;
  Atom * c_p_d;
};

/**********************************************************************
 * 
 * These next classes are extensions of the base classes. These are
 * the actual objects which will be used in the simulation.
 *
 **********************************************************************/

class ConstrainedBond : public Bond{

public:
  ConstrainedBond( Atom &a, Atom &b, double constraint );
  ~ConstrainedBond() {}
  
  void printMe( void ){
    std::cerr << c_p_a->getType() << " - " << c_p_b->getType() 
              << ": " << c_p_a->getIndex() << " - " 
              << c_p_b->getIndex()
              << ", d0 = " << d0 << "\n";
  }

private:
  double bond_force( double r_ab ){ return 0.0; }
  double d0;
};

class HarmonicBond : public Bond{

public:
  HarmonicBond(Atom &a, Atom &b, double theR0, double theK0 );
  ~HarmonicBond(){}

  void printMe( void ){
    std::cerr << c_p_a->getType() << " - " << c_p_b->getType() 
              << ": " << c_p_a->getIndex() << " - " 
              << c_p_b->getIndex()
              << ", d0 = " << d0 << ", k0 = " << k0 <<"\n";
  }

  private:
  double bond_force( double r_ab );
  double d0;
  double k0;

};

class QuadraticBend : public Bend{

public:
  QuadraticBend( Atom &a, Atom &b, Atom &c );
  ~QuadraticBend(){}

  void setConstants( double the_c1, double the_c2, double the_c3, 
                     double the_Th0 );
  void printMe( void ){
    std::cerr << c_p_a->getType() << " - " << c_p_b->getType() << " - "
              << c_p_c->getType() << " : " 
              << c_p_a->getIndex() << " - " << c_p_b->getIndex() << " - "
              << c_p_c->getIndex() 
              <<", k1 = " << c1 << "; k2 = " << c2 
              << "; k3 = " << c3 << "; theta0 =" << theta0 << "\n";
  }

private:
  double bend_force( double theta );

  double c1, c2, c3;
  double theta0;
};

class GhostBend : public Bend{

public:
  GhostBend( Atom &a, Atom &b );
  ~GhostBend(){}

  void calc_forces( void );

  void setConstants( double the_c1, double the_c2, double the_c3, 
                     double the_Th0 );
  void printMe( void ){
    std::cerr << c_p_a->getType() << " - " << c_p_b->getType()
              << " : " 
              << c_p_a->getIndex() << " - " << c_p_b->getIndex() << " - "
              <<", k1 = " << c1 << "; k2 = " << c2 
              << "; k3 = " << c3 << "; theta0 =" << theta0 << "\n";
  }

private:
  double bend_force( double theta );

  double c1, c2, c3;
  double theta0;

  DirectionalAtom* atomB;
};

class CubicTorsion : public Torsion{

public:
  CubicTorsion( Atom &a, Atom &b, Atom &c, Atom &d );
  ~CubicTorsion() {}

  void setConstants( double the_k1, double the_k2, double the_k3,
                     double the_k4 );
  void printMe( void ){
    std::cerr << c_p_a->getType() << " - " << c_p_b->getType() << " - "
              << c_p_c->getType() << " - " << c_p_d->getType() << ": "
              << c_p_a->getIndex() << " - " << c_p_b->getIndex() << " - "
              << c_p_c->getIndex() << " - " << c_p_d->getIndex()
              << ", k1 = " << k1 << "; k2 = " << k2 
              << "; k3 = " << k3 << "; k4 =" << k4 << "\n";
  }
  
private:
  
  double torsion_force( double cos_phi );
  
  double k1, k2, k3, k4;
};
  
#endif
Revision:	1334
Committed:	Fri Jul 16 18:58:03 2004 UTC (19 years, 11 months ago) by gezelter
File size:	4911 byte(s)
Log Message:	Initial import of OOPSE-1.0 source tree
#	User	Rev	Content
1	gezelter	1334	#ifndef _SRI_H_
2			#define _SRI_H_
3
4			#include <iostream>
5
6			#include "Atom.hpp"
7			#include "DirectionalAtom.hpp"
8			#include "AbstractClasses.hpp"
9
10			// a little home-made vector structure
11
12			struct vect{
13			double x;
14			double y;
15			double z;
16			double length;
17			};
18
19			/************************************************************************
20			*
21			* This section describes the base bond, bend, and torsion
22			* classes. later these classes will be extended to good/evil ends.
23			*
24			************************************************************************/
25
26			class Bond : public SRI{
27
28			public:
29			Bond();
30			virtual ~Bond();
31
32			void calc_forces();
33			int is_constrained() {return c_is_constrained;}
34			Constraint *get_constraint() {return c_constraint;}
35			void constrain(double bond_distance);
36
37			protected:
38			virtual double bond_force(double r_ab) = 0;
39			void set_atoms( Atom &, Atom & );
40
41			int c_is_constrained;
42			Constraint *c_constraint;
43			Atom * c_p_a; /* atom a */
44			Atom * c_p_b; /* atom b */
45			};
46
47
48			class Bend : public SRI{
49
50			public:
51			Bend() {}
52			virtual ~Bend() {}
53
54			virtual void calc_forces();
55			int is_constrained() {return 0;}
56			Constraint *get_constraint() {return NULL;}
57			void constrain(double bond_distance){} /meaningless for bends /
58
59			protected:
60			virtual double bend_force(double theta) = 0;
61			void set_atoms( Atom &, Atom &, Atom & );
62
63			Atom * c_p_a; /* atom a */
64			Atom * c_p_b; /* atom b */
65			Atom * c_p_c; /* atom c */
66			};
67
68			class Torsion : public SRI{
69
70			public:
71			Torsion() {}
72			virtual ~Torsion() {}
73
74			void calc_forces();
75			int is_constrained() {return 0;}
76			Constraint *get_constraint() {return NULL;}
77			void constrain(double bond_distance){} /meaningless for torsions /
78
79
80
81			protected:
82
83			void set_atoms(Atom &, Atom &, Atom &, Atom &);
84			virtual double torsion_force(double cos_phi) = 0;
85
86			Atom * c_p_a;
87			Atom * c_p_b;
88			Atom * c_p_c;
89			Atom * c_p_d;
90			};
91
92			/**********************************************************************
93			*
94			* These next classes are extensions of the base classes. These are
95			* the actual objects which will be used in the simulation.
96			*
97			**********************************************************************/
98
99			class ConstrainedBond : public Bond{
100
101			public:
102			ConstrainedBond( Atom &a, Atom &b, double constraint );
103			~ConstrainedBond() {}
104
105			void printMe( void ){
106			std::cerr << c_p_a->getType() << " - " << c_p_b->getType()
107			<< ": " << c_p_a->getIndex() << " - "
108			<< c_p_b->getIndex()
109			<< ", d0 = " << d0 << "\n";
110			}
111
112			private:
113			double bond_force( double r_ab ){ return 0.0; }
114			double d0;
115			};
116
117			class HarmonicBond : public Bond{
118
119			public:
120			HarmonicBond(Atom &a, Atom &b, double theR0, double theK0 );
121			~HarmonicBond(){}
122
123			void printMe( void ){
124			std::cerr << c_p_a->getType() << " - " << c_p_b->getType()
125			<< ": " << c_p_a->getIndex() << " - "
126			<< c_p_b->getIndex()
127			<< ", d0 = " << d0 << ", k0 = " << k0 <<"\n";
128			}
129
130			private:
131			double bond_force( double r_ab );
132			double d0;
133			double k0;
134
135			};
136
137			class QuadraticBend : public Bend{
138
139			public:
140			QuadraticBend( Atom &a, Atom &b, Atom &c );
141			~QuadraticBend(){}
142
143			void setConstants( double the_c1, double the_c2, double the_c3,
144			double the_Th0 );
145			void printMe( void ){
146			std::cerr << c_p_a->getType() << " - " << c_p_b->getType() << " - "
147			<< c_p_c->getType() << " : "
148			<< c_p_a->getIndex() << " - " << c_p_b->getIndex() << " - "
149			<< c_p_c->getIndex()
150			<<", k1 = " << c1 << "; k2 = " << c2
151			<< "; k3 = " << c3 << "; theta0 =" << theta0 << "\n";
152			}
153
154			private:
155			double bend_force( double theta );
156
157			double c1, c2, c3;
158			double theta0;
159			};
160
161			class GhostBend : public Bend{
162
163			public:
164			GhostBend( Atom &a, Atom &b );
165			~GhostBend(){}
166
167			void calc_forces( void );
168
169			void setConstants( double the_c1, double the_c2, double the_c3,
170			double the_Th0 );
171			void printMe( void ){
172			std::cerr << c_p_a->getType() << " - " << c_p_b->getType()
173			<< " : "
174			<< c_p_a->getIndex() << " - " << c_p_b->getIndex() << " - "
175			<<", k1 = " << c1 << "; k2 = " << c2
176			<< "; k3 = " << c3 << "; theta0 =" << theta0 << "\n";
177			}
178
179			private:
180			double bend_force( double theta );
181
182			double c1, c2, c3;
183			double theta0;
184
185			DirectionalAtom* atomB;
186			};
187
188			class CubicTorsion : public Torsion{
189
190			public:
191			CubicTorsion( Atom &a, Atom &b, Atom &c, Atom &d );
192			~CubicTorsion() {}
193
194			void setConstants( double the_k1, double the_k2, double the_k3,
195			double the_k4 );
196			void printMe( void ){
197			std::cerr << c_p_a->getType() << " - " << c_p_b->getType() << " - "
198			<< c_p_c->getType() << " - " << c_p_d->getType() << ": "
199			<< c_p_a->getIndex() << " - " << c_p_b->getIndex() << " - "
200			<< c_p_c->getIndex() << " - " << c_p_d->getIndex()
201			<< ", k1 = " << k1 << "; k2 = " << k2
202			<< "; k3 = " << k3 << "; k4 =" << k4 << "\n";
203			}
204
205			private:
206
207			double torsion_force( double cos_phi );
208
209			double k1, k2, k3, k4;
210			};
211
212			#endif