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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 394 by gezelter, Mon Mar 24 21:55:34 2003 UTC vs.
Revision 474 by gezelter, Mon Apr 7 21:42:19 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 getTauRelax( void )        { return tau_relax; }
32    char*  getEnsemble( void )        { return ensemble; }
33    double getDt( void )              { return dt; }
34    double getRunTime( void )         { return run_time; }
# Line 64 | Line 67 | class Globals{ (public)
67    short int haveEST( void )           { return have_est; }
68    short int haveDielectric( void )    { return have_dielectric; }
69    short int haveTempSet( void )       { return have_tempSet; }
70 +  short int haveTargetPressure( void ){ return have_target_pressure; }
71 +  short int haveQmass( void )         { return have_q_mass; }
72 +  short int haveTauRelax( void )      { return have_tau_relax;}
73    
74    /* other accessors */
75    Component** getComponents( void ) { return components; }
# Line 83 | Line 89 | class Globals{ (public)
89    char force_field[100];
90    int n_components;
91    double target_temp;
92 +  double target_pressure;
93    char ensemble[100];
94    char mixingRule[100];
95    double dt;
# Line 102 | Line 109 | class Globals{ (public)
109    int tempSet;
110    int usePBC;
111    int useRF;
112 +  double q_mass;
113 +  double tau_relax;
114  
115    //required arguments
116    short int have_force_field, have_n_components, have_target_temp;
117 <  short int have_ensemble, have_dt, have_run_time;
117 >  short int have_target_pressure, have_ensemble, have_dt, have_run_time;
118    
119    // optional arguments
120    short int have_initial_config, have_final_config, have_n_mol;
121    short int have_density, have_box, have_box_x, have_box_y, have_box_z;
122    short int have_sample_time, have_status_time, have_ecr, have_dielectric;
123 <  short int have_tempSet, have_thermal_time, have_est;
123 >  short int have_tempSet, have_thermal_time, have_est, have_q_mass;
124 >  short int have_tau_relax;
125    
126  
127   };

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