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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 1153 by gezelter, Tue May 11 04:21:52 2004 UTC vs.
Revision 1210 by chrisfen, Tue Jun 1 14:27:28 2004 UTC

# Line 81 | Line 81 | class Globals{ (public)
81    double getMinGTol(void)           { return minimizer_gtol; }
82    double getMinLSTol(void)          { return minimizer_ls_tol; }
83    int    getMinLSMaxIter(void)      { return minimizer_ls_maxiteration; }
84 +  int    getUseSolidThermInt(void)  { return useSolidThermInt; }
85 +  int    getUseLiquidThermInt(void) { return useLiquidThermInt; }
86 +  double getThermIntLambda(void)    { return thermodynamic_integration_lambda; }
87 +  double getThermIntK(void)         { return thermodynamic_integration_k; }
88  
89    short int haveInitialConfig( void ) { return have_initial_config; }
90    short int haveFinalConfig( void )   { return have_final_config; }
# Line 118 | Line 122 | class Globals{ (public)
122    short int haveMinGTol(void)         { return have_minimizer_gtol; }
123    short int haveMinLSTol(void)        { return have_minimizer_ls_tol; }
124    short int haveMinLSMaxIter(void)    { return have_minimizer_ls_maxiteration;}
125 +  short int haveThermIntLambda(void)  { return have_thermodynamic_integration_lambda; }
126 +  short int haveThermIntK(void)       { return have_thermodynamic_integration_k; }
127  
128    /* other accessors */
129    Component** getComponents( void )   { return components; }
# Line 186 | Line 192 | class Globals{ (public)
192    double minimizer_gtol;
193    double minimizer_ls_tol;
194    int minimizer_ls_maxiteration;
195 +  int useSolidThermInt;
196 +  int useLiquidThermInt;
197 +  double thermodynamic_integration_lambda;
198 +  double thermodynamic_integration_k;
199 +
200    //required arguments
201    short int have_force_field, have_n_components, have_target_temp;
202    short int have_target_pressure, have_ensemble, have_dt, have_run_time;
# Line 205 | Line 216 | class Globals{ (public)
216    short int have_minimizer_writefrq, have_minimizer_stepsize;
217    short int have_minimizer_ftol, have_minimizer_gtol;
218    short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration;
219 +  short int have_thermodynamic_integration_lambda;
220 +  short int have_thermodynamic_integration_k;
221   };
222  
223   #endif

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