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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 659 by tim, Thu Jul 31 15:38:08 2003 UTC vs.
Revision 675 by mmeineke, Mon Aug 11 19:38:44 2003 UTC

# Line 8 | Line 8
8   #include "Component.hpp"
9   #include "LinkedCommand.hpp"
10   #include "MakeStamps.hpp"
11 + #include "ZconStamp.hpp"
12  
13   using namespace std;
14  
# Line 20 | Line 21 | class Globals{ (public)
21    
22    int newComponent( event* the_event );
23    int componentAssign( event* the_event );
23 –  int componentStartIndex( event* the_event );
24    int componentEnd( event* the_event );
25 +
26 +  int newZconstraint( event* the_event );
27 +  int zConstraintAssign( event* the_event );
28 +  int zConstraintEnd( event* the_event );
29    
30    int globalAssign( event* the_event );
31    int globalEnd( event* the_event );
# Line 37 | Line 41 | class Globals{ (public)
41    double getDt( void )              { return dt; }
42    double getRunTime( void )         { return run_time; }
43    
44 +
45 +  int    getNzConstraints( void )   { return n_zConstraints; }
46    char*  getInitialConfig( void )   { return initial_config; }
47    char*  getFinalConfig( void )     { return final_config; }
48    int    getNMol( void )            { return n_mol; }
# Line 56 | Line 62 | class Globals{ (public)
62    int    getUseRF( void )           { return useRF;}
63    char*  getMixingRule( void)       { return mixingRule;}
64    double getZConsTime(void)         { return zcons_time;}
59 –  vector<int> getIndexOfAllZConsMols(void){ return zconsMolIndex;}
65    
66    short int haveInitialConfig( void ) { return have_initial_config; }
67    short int haveFinalConfig( void )   { return have_final_config; }
# Line 77 | Line 82 | class Globals{ (public)
82    short int haveQmass( void )         { return have_q_mass; }
83    short int haveTauThermostat( void ) { return have_tau_thermostat;}
84    short int haveTauBarostat( void )   { return have_tau_barostat;}
85 <  short int haveZConsTime(void)       { return have_zcons_time;}
86 <  short int haveIndexOfAllZConsMols() { return have_index_of_all_zcons_mols;}
82 <
85 >  short int haveZconstraintTime(void) { return have_zcon_time; }
86 >  short int haveZconstraints( void )  { return have_zConstraints;}
87    
88    /* other accessors */
89    Component** getComponents( void ) { return components; }
90 +  ZconStamp** getZconstraints( void ) { return zConstraints; }
91    
92   private:
93    
# Line 96 | Line 101 | class Globals{ (public)
101    
102    Component* current_component;
103    Component** components; // the array of components
104 +
105 +  ZconStamp* current_zConstraint;
106 +  ZconStamp** zConstraints; // the array of zConstraints
107 +
108    char force_field[100];
109    int n_components;
110 +  int n_zConstraints;
111    double target_temp;
112    double target_pressure;
113    char ensemble[100];
# Line 123 | Line 133 | class Globals{ (public)
133    double tau_thermostat;
134    double tau_barostat;
135    double zcons_time;
126 –  vector<int> zconsMolIndex;
136  
137    //required arguments
138    short int have_force_field, have_n_components, have_target_temp;
# Line 135 | Line 144 | class Globals{ (public)
144    short int have_sample_time, have_status_time, have_ecr, have_dielectric;
145    short int have_tempSet, have_thermal_time, have_est, have_q_mass;
146    short int have_tau_thermostat, have_tau_barostat;
147 <  short int have_zcons_time, have_index_of_all_zcons_mols;  
147 >  short int have_zcon_time, have_zConstraints, have_n_zConstraints;  
148  
149   };
150  

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