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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 378 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
Revision 465 by gezelter, Mon Apr 7 14:30:12 2003 UTC

# Line 26 | Line 26 | class Globals{ (public)
26    char*  getForceField( void )      { return force_field; }
27    int    getNComponents( void )     { return n_components; }
28    double getTargetTemp( void )      { return target_temp; }
29 +  double getTargetPressure( void )  { return target_pressure; }
30    char*  getEnsemble( void )        { return ensemble; }
31    double getDt( void )              { return dt; }
32    double getRunTime( void )         { return run_time; }
# Line 42 | Line 43 | class Globals{ (public)
43    double getStatusTime( void )      { return status_time; }
44    double getThermalTime( void )     { return thermal_time; }
45    double getDielectric( void )      { return dielectric; }
46 <  double getRRF( void)              { return rRF; }
46 >  double getECR( void)              { return ecr; }
47 >  double getEST( void)              { return est; }
48    int    getTempSet( void )         { return tempSet; }
49    int    getPBC( void )             { return usePBC;}
50 +  int    getUseRF( void )           { return useRF;}
51    char*  getMixingRule( void)       { return mixingRule;}
52    
53    short int haveInitialConfig( void ) { return have_initial_config; }
# Line 58 | Line 61 | class Globals{ (public)
61    short int haveSampleTime( void )    { return have_sample_time; }
62    short int haveStatusTime( void )    { return have_status_time; }
63    short int haveThermalTime( void )   { return have_thermal_time; }
64 <  short int haveRRF( void )           { return have_rrf; }
64 >  short int haveECR( void )           { return have_ecr; }
65 >  short int haveEST( void )           { return have_est; }
66    short int haveDielectric( void )    { return have_dielectric; }
67    short int haveTempSet( void )       { return have_tempSet; }
68    
# Line 80 | Line 84 | class Globals{ (public)
84    char force_field[100];
85    int n_components;
86    double target_temp;
87 +  double target_pressure;
88    char ensemble[100];
89    char mixingRule[100];
90    double dt;
# Line 93 | Line 98 | class Globals{ (public)
98    double sample_time;
99    double status_time;
100    double thermal_time;
101 <  double rRF;
101 >  double ecr;
102 >  double est;
103    double dielectric;
104    int tempSet;
105    int usePBC;
106 +  int useRF;
107  
108    //required arguments
109    short int have_force_field, have_n_components, have_target_temp;
110 <  short int have_ensemble, have_dt, have_run_time;
110 >  short int have_target_pressure, have_ensemble, have_dt, have_run_time;
111    
112    // optional arguments
113    short int have_initial_config, have_final_config, have_n_mol;
114    short int have_density, have_box, have_box_x, have_box_y, have_box_z;
115 <  short int have_sample_time, have_status_time, have_rrf, have_dielectric;
116 <  short int have_tempSet, have_thermal_time;
115 >  short int have_sample_time, have_status_time, have_ecr, have_dielectric;
116 >  short int have_tempSet, have_thermal_time, have_est;
117    
118  
119   };

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