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root/group/trunk/OOPSE/libmdtools/Atom.hpp
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Comparing trunk/OOPSE/libmdtools/Atom.hpp (file contents):
Revision 999 by chrisfen, Fri Jan 30 15:01:09 2004 UTC vs.
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC

# Line 6 | Line 6
6   #include <iostream>
7  
8   #include "SimState.hpp"
9 + #include "StuntDouble.hpp"
10  
11 < class Atom{
11 > class Atom : public StuntDouble {
12   public:
13  
14    Atom(int theIndex, SimState* theConfig );
# Line 24 | Line 25 | class Atom{ (public)
25    void getFrc( double theF[3] );
26    void addFrc( double theF[3] );
27  
28 <  virtual void zeroForces() = 0;
28 >  virtual void zeroForces();
29  
30 <  double getMass() const {return c_mass;}
30 >  double getMass() {return c_mass;}
31    void setMass(double mass) {c_mass = mass;}
31 –
32 –  double getEamRcut() const {return myEamRcut;}
33 –  void setEamRcut(double eamRcut) {myEamRcut = eamRcut;}
32    
35 –  double getSigma() const {return c_sigma;}
36 –  void setSigma(double sigma) {c_sigma = sigma;}
37 –
38 –  double getEpslon() const {return c_epslon;}
39 –  void setEpslon(double epslon) {c_epslon = epslon;}
40 –  
41 –  double getCovalent() const {return c_covalent;}
42 –  void setCovalent(double covalent) {c_covalent = covalent;}
43 –  
33    int getIndex() const {return index;}
34    void setIndex(int theIndex);
35 +
36    char *getType() {return c_name;}
37    void setType(char * name) {strcpy(c_name,name);}
38    
# Line 54 | Line 44 | class Atom{ (public)
44    void setGlobalIndex( int info ) { myGlobalIndex = info; }
45   #endif // is_mpi
46  
57 –  void set_n_hydrogens( int n_h ) {c_n_hyd = n_h;}
58 –  int get_n_hydrogens() const {return c_n_hyd;}
59 –
47    void setHasDipole( int value ) { has_dipole = value; }
48    int hasDipole( void ) { return has_dipole; }
49  
63 –  void setLJ( void )        { is_LJ = 1; is_VDW = 0; }
64 –  int isLJ( void )    { return is_LJ; }
65 –
66 –  void setVDW( void )        { is_VDW = 1; is_LJ = 0; }
67 –  int isVDW( void )    { return is_VDW; }
68 –
69 –  void setEAM( void ) { is_EAM = 1; }
70 –  int  isEAM( void ) { return is_EAM; }
71 –
72 –  void setCharged( void ) { is_charged = 1; }
73 –  int isCharged( void ) { return is_charged; }
74 –
75 –  virtual int isDirectional( void ) = 0;
76 –
77 –
50   protected:
51    
52    SimState* myConfig;
# Line 88 | Line 60 | class Atom{ (public)
60    double* ul;   // the lab frame unit directional vector
61  
62    double c_mass; /* the mass of the atom in amu */
91 –  double c_sigma; /* the sigma parameter for van der walls interactions */
92 –  double c_epslon; /* the esplon parameter for VDW interactions */
93 –  double c_covalent; // The covalent radius of the atom.
63  
95 –  double myEamRcut; // Atom rcut for eam defined by the forcefield.
96 –
64    int index; /* set the atom's index */
65    int offset; // the atom's offset in the storage array
66    int offsetX, offsetY, offsetZ;
# Line 104 | Line 71 | class Atom{ (public)
71  
72    char c_name[100]; /* it's name */
73    int ident;  // it's unique numeric identity.
107 –
108 –  int c_n_hyd; // the number of hydrogens bonded to the atom
74    
75    int has_dipole; // dipole boolean
111 –  int is_VDW;     // VDW boolean
112 –  int is_LJ;      // LJ boolean
113 –  int is_EAM;     // EAM boolean
114 –  int is_charged;   // isCharge boolean
76  
77    bool hasCoords;
78  
# Line 121 | Line 82 | class Atom{ (public)
82    
83   };
84  
124 – class GeneralAtom : public Atom{
125 –
126 – public:
127 –  GeneralAtom(int theIndex, SimState* theConfig): Atom(theIndex, theConfig){}
128 –  virtual ~GeneralAtom(){}
129 –
130 –  int isDirectional( void ){ return 0; }
131 –  void zeroForces( void );
132 – };
133 –
134 – class DirectionalAtom : public Atom {
135 –  
136 – public:
137 –  DirectionalAtom(int theIndex, SimState* theConfig) : Atom(theIndex,
138 –                                                            theConfig)
139 –  {
140 –    ssdIdentity = 0;
141 –    sux = 0.0;
142 –    suy = 0.0;
143 –    suz = 0.0;
144 –    myMu = 0.0;
145 –  }
146 –  virtual ~DirectionalAtom() {}
147 –
148 –  virtual void setCoords(void);
149 –
150 –  void printAmatIndex( void );
151 –
152 –  int isDirectional(void) { return 1; }
153 –  
154 –  void setSSD( int value) { ssdIdentity = value; }
155 –  int isSSD(void) {return ssdIdentity; }
156 –
157 –  
158 –  void setEuler( double phi, double theta, double psi );
159 –
160 –  double getSUx( void ) { return sux; }
161 –  double getSUy( void ) { return suy; }
162 –  double getSUz( void ) { return suz; }
163 –  
164 –  void setSUx( double the_sux ) { sux = the_sux; }
165 –  void setSUy( double the_suy ) { suy = the_suy; }
166 –  void setSUz( double the_suz ) { suz = the_suz; }
167 –
168 –  void zeroForces();
169 –
170 –  void getA( double the_A[3][3] ); // get the full rotation matrix
171 –  void setA( double the_A[3][3] );
172 –
173 –  void getU( double the_u[3] ); // get the unit vetor
174 –  void updateU( void );
175 –
176 –  void getQ( double the_q[4] ); // get the quanternions
177 –  void setQ( double the_q[4] );
178 –
179 –  void getJ( double theJ[3] );
180 –  void setJ( double theJ[3] );
181 –
182 –  double getJx( void ) { return jx; }
183 –  double getJy( void ) { return jy; }
184 –  double getJz( void ) { return jz; }
185 –
186 –  void setJx( double the_jx ) { jx = the_jx; }
187 –  void setJy( double the_jy ) { jy = the_jy; }
188 –  void setJz( double the_jz ) { jz = the_jz; }
189 –
190 –  void getTrq( double theT[3] );
191 –  void addTrq( double theT[3] );
192 –
193 –  //  double getTx( void ) { return trq[offsetX];}
194 –  //  double getTy( void ) { return trq[offsetY]; }
195 –  //  double getTz( void ) { return trq[offsetZ]; }
196 –
197 –  void setI( double the_I[3][3] );
198 –  void getI( double the_I[3][3] );
199 –  
200 –  double getIxx( void ) { return Ixx; }
201 –  double getIxy( void ) { return Ixy; }
202 –  double getIxz( void ) { return Ixz; }
203 –  
204 –  double getIyx( void ) { return Iyx; }
205 –  double getIyy( void ) { return Iyy; }
206 –  double getIyz( void ) { return Iyz; }
207 –  
208 –  double getIzx( void ) { return Izx; }
209 –  double getIzy( void ) { return Izy; }
210 –  double getIzz( void ) { return Izz; }
211 –
212 –  double getMu( void );
213 –  void setMu( double the_mu );
214 –
215 –  void lab2Body( double r[3] );
216 –  void body2Lab( double r[3] );
217 –
218 –
219 –  // Four functions added for derivatives with respect to Euler Angles:
220 –  // (Needed for minimization routines):
221 –
222 –  void getGrad(double gradient[6] );
223 –  void getEulerAngles( double myEuler[3] );
224 –
225 –  double max(double x, double y);
226 –  double min(double x, double y);
227 –  
228 –
229 – private:
230 –  int dIndex;
231 –
232 –  double myMu;
233 –
234 –  double sux, suy, suz; // the standard unit vector    ( body fixed )
235 –  double jx, jy, jz;    // the angular momentum vector ( body fixed )
236 –  
237 –  double Ixx, Ixy, Ixz; // the inertial tensor matrix  ( body fixed )
238 –  double Iyx, Iyy, Iyz;
239 –  double Izx, Izy, Izz;
240 –
241 –  int ssdIdentity; // boolean of whether atom is ssd
242 –
243 – };
244 –
85   #endif

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