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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 378 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
Revision 466 by gezelter, Mon Apr 7 14:30:36 2003 UTC

# Line 6 | Line 6
6   #include "AbstractClasses.hpp"
7   #include "SimInfo.hpp"
8   #include "ForceFields.hpp"
9 + #include "ExtendedSystem.hpp"
10  
11   class Verlet : public Integrator {
12  
13   public:
14 <  Verlet( SimInfo &info, ForceFields* the_ff );
14 >  Verlet( SimInfo &info, ForceFields* the_ff, ExtendedSystem* the_es );
15    ~Verlet();
16    void integrate( void );
17  
# Line 20 | Line 21 | class Verlet : public Integrator { (private)
21    void move_b( double dt );
22  
23    ForceFields* myFF;
24 +  ExtendedSystem* myES;
25  
26    SimInfo *entry_plug; // all the info we'll ever need
27    int c_natoms;  /* the number of atoms */
28    Atom **c_atoms; /* array of atom pointers */
29 <  SRI **c_sr_interactions; /* array of SRI pointers */
30 <  int c_n_SRI; /* the number of short range interactions */
29 >  Molecule* molecules;
30 >  int nMols;
31  
32    int c_is_constrained; /*boolean to know whether the systems contains
33                            constraints. */
# Line 43 | Line 45 | class Symplectic : public Integrator { (public)
45   class Symplectic : public Integrator {
46    
47   public:
48 <  Symplectic( SimInfo* the_entry_plug,  ForceFields* the_ff );
48 >  Symplectic( SimInfo* the_entry_plug,  
49 >              ForceFields* the_ff,
50 >              ExtendedSystem* the_es);
51    ~Symplectic();
52    
53    void integrate( void );
# Line 55 | Line 59 | class Symplectic : public Integrator { (public)
59  
60    SimInfo* entry_plug;
61    ForceFields* myFF;
62 +  ExtendedSystem* myES;
63  
64 +  Molecule* molecules;
65 +  int nMols;
66 +
67    int is_constrained; /*boolean to know whether the systems contains
68                            constraints. */
69    int n_constrained; /*counter for number of constraints */

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