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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 675 by mmeineke, Mon Aug 11 19:38:44 2003 UTC vs.
Revision 689 by tim, Tue Aug 12 19:56:49 2003 UTC

# Line 1 | Line 1
1   #ifndef __GLOBALS_H__
2   #define __GLOBALS_H__
3  
4 + #include <iostream>
5 +
6   #include <cstdlib>
7   #include <vector>
8  
# Line 18 | Line 20 | class Globals{ (public)
20    
21    Globals();
22    ~Globals();
23 +
24 +  void printIC( void ) { std::cerr << "initialConfig = " << initial_config << "\n"; }
25    
26    int newComponent( event* the_event );
27    int componentAssign( event* the_event );
# Line 43 | Line 47 | class Globals{ (public)
47    
48  
49    int    getNzConstraints( void )   { return n_zConstraints; }
50 <  char*  getInitialConfig( void )   { return initial_config; }
50 >  char*  getInitialConfig( void )   { std::cerr << "giving away " << initial_config << "\n"; return initial_config; }
51    char*  getFinalConfig( void )     { return final_config; }
52    int    getNMol( void )            { return n_mol; }
53    double getDensity( void )         { return density; }
# Line 61 | Line 65 | class Globals{ (public)
65    int    getPBC( void )             { return usePBC;}
66    int    getUseRF( void )           { return useRF;}
67    char*  getMixingRule( void)       { return mixingRule;}
68 <  double getZConsTime(void)         { return zcons_time;}
68 >  double getZconsTime(void)         { return zcons_time;}
69 >  double getZconsTol(void)    { return zcons_tol;}
70    
71    short int haveInitialConfig( void ) { return have_initial_config; }
72    short int haveFinalConfig( void )   { return have_final_config; }
# Line 82 | Line 87 | class Globals{ (public)
87    short int haveQmass( void )         { return have_q_mass; }
88    short int haveTauThermostat( void ) { return have_tau_thermostat;}
89    short int haveTauBarostat( void )   { return have_tau_barostat;}
90 <  short int haveZconstraintTime(void) { return have_zcon_time; }
90 >  short int haveZconstraintTime(void) { return have_zcons_time; }
91    short int haveZconstraints( void )  { return have_zConstraints;}
92 +  short int haveZconsTol(void) {return have_zcons_tol;}
93    
94    /* other accessors */
95    Component** getComponents( void ) { return components; }
96 <  ZconStamp** getZconstraints( void ) { return zConstraints; }
96 >  ZconStamp** getZconStamp( void ) { return zConstraints; }
97    
98   private:
99    
# Line 132 | Line 138 | class Globals{ (public)
138    double q_mass;
139    double tau_thermostat;
140    double tau_barostat;
141 <  double zcons_time;
141 >  double zcons_time;    
142 >  double zcons_tol;
143  
144    //required arguments
145    short int have_force_field, have_n_components, have_target_temp;
# Line 144 | Line 151 | class Globals{ (public)
151    short int have_sample_time, have_status_time, have_ecr, have_dielectric;
152    short int have_tempSet, have_thermal_time, have_est, have_q_mass;
153    short int have_tau_thermostat, have_tau_barostat;
154 <  short int have_zcon_time, have_zConstraints, have_n_zConstraints;  
154 >  short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol;  
155  
156   };
157  

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