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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 481 by gezelter, Tue Apr 8 21:35:49 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 +  double getQmass( void )           { return q_mass; }
31 +  double getTauThermostat( void )   { return tau_thermostat; }
32 +  double getTauBarostat( void )     { return tau_barostat; }
33    char*  getEnsemble( void )        { return ensemble; }
34    double getDt( void )              { return dt; }
35    double getRunTime( void )         { return run_time; }
# Line 42 | Line 46 | class Globals{ (public)
46    double getStatusTime( void )      { return status_time; }
47    double getThermalTime( void )     { return thermal_time; }
48    double getDielectric( void )      { return dielectric; }
49 <  double getRRF( void)              { return rRF; }
49 >  double getECR( void)              { return ecr; }
50 >  double getEST( void)              { return est; }
51    int    getTempSet( void )         { return tempSet; }
52    int    getPBC( void )             { return usePBC;}
53 +  int    getUseRF( void )           { return useRF;}
54    char*  getMixingRule( void)       { return mixingRule;}
55    
56    short int haveInitialConfig( void ) { return have_initial_config; }
# Line 58 | Line 64 | class Globals{ (public)
64    short int haveSampleTime( void )    { return have_sample_time; }
65    short int haveStatusTime( void )    { return have_status_time; }
66    short int haveThermalTime( void )   { return have_thermal_time; }
67 <  short int haveRRF( void )           { return have_rrf; }
67 >  short int haveECR( void )           { return have_ecr; }
68 >  short int haveEST( void )           { return have_est; }
69    short int haveDielectric( void )    { return have_dielectric; }
70    short int haveTempSet( void )       { return have_tempSet; }
71 +  short int haveTargetPressure( void ){ return have_target_pressure; }
72 +  short int haveQmass( void )         { return have_q_mass; }
73 +  short int haveTauThermostat( void ) { return have_tau_thermostat;}
74 +  short int haveTauBarostat( void )   { return have_tau_barostat;}
75    
76    /* other accessors */
77    Component** getComponents( void ) { return components; }
# Line 80 | Line 91 | class Globals{ (public)
91    char force_field[100];
92    int n_components;
93    double target_temp;
94 +  double target_pressure;
95    char ensemble[100];
96    char mixingRule[100];
97    double dt;
# Line 93 | Line 105 | class Globals{ (public)
105    double sample_time;
106    double status_time;
107    double thermal_time;
108 <  double rRF;
108 >  double ecr;
109 >  double est;
110    double dielectric;
111    int tempSet;
112    int usePBC;
113 +  int useRF;
114 +  double q_mass;
115 +  double tau_thermostat;
116 +  double tau_barostat;
117  
118    //required arguments
119    short int have_force_field, have_n_components, have_target_temp;
120 <  short int have_ensemble, have_dt, have_run_time;
120 >  short int have_target_pressure, have_ensemble, have_dt, have_run_time;
121    
122    // optional arguments
123    short int have_initial_config, have_final_config, have_n_mol;
124    short int have_density, have_box, have_box_x, have_box_y, have_box_z;
125 <  short int have_sample_time, have_status_time, have_rrf, have_dielectric;
126 <  short int have_tempSet, have_thermal_time;
125 >  short int have_sample_time, have_status_time, have_ecr, have_dielectric;
126 >  short int have_tempSet, have_thermal_time, have_est, have_q_mass;
127 >  short int have_tau_thermostat, have_tau_barostat;
128    
129  
130   };

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