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root/OpenMD/branches/development/src/io/Globals.hpp
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Comparing trunk/src/io/Globals.hpp (file contents):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 417 by chrisfen, Thu Mar 10 15:10:24 2005 UTC

# Line 126 | Line 126 | class Globals{ (public)
126    int    getMinLSMaxIter(void)      { return minimizer_ls_maxiteration; }
127    int    getUseSolidThermInt(void)  { return useSolidThermInt; }
128    int    getUseLiquidThermInt(void) { return useLiquidThermInt; }
129 <  double getThermIntLambda(void)    { return thermodynamic_integration_lambda; }
129 >  double getThermIntLambda(void)   { return thermodynamic_integration_lambda; }
130    double getThermIntK(void)         { return thermodynamic_integration_k; }
131    char*  getForceFieldVariant( void ) { return forcefield_variant; }
132 <
132 >  char* getForceFieldFileName() { return forcefield_filename;}
133 >  double getDistSpringConst(void)   { return therm_int_dist_spring; }
134 >  double getThetaSpringConst(void)  { return therm_int_theta_spring; }
135 >  double getOmegaSpringConst(void)  { return therm_int_omega_spring; }
136    short int haveDt( void )            { return have_dt; }
137    short int haveRunTime( void )       { return have_run_time; }
138    short int haveEnsemble( void )      { return have_ensemble; }
# Line 171 | Line 174 | class Globals{ (public)
174    short int haveMinLSTol(void)        { return have_minimizer_ls_tol; }
175    short int haveMinLSMaxIter(void)    { return have_minimizer_ls_maxiteration;}
176    short int haveThermIntLambda(void)  { return have_thermodynamic_integration_lambda; }
177 <  short int haveThermIntK(void)       { return have_thermodynamic_integration_k; }
177 >  short int haveThermIntK(void)    { return have_thermodynamic_integration_k; }
178    short int haveForceFieldVariant(void) { return have_forcefield_variant; }
179 <
179 >  short int haveForceFieldFileName(void) { return have_forcefield_filename; }
180 >  short int haveDistSpringConst(void) { return have_dist_spring_constant; }
181 >  short int haveThetaSpringConst(void) { return have_theta_spring_constant; }
182 >  short int haveOmegaSpringConst(void) { return have_omega_spring_constant; }
183    /* other accessors */
184    Component** getComponents( void )   { return components; }
185    ZconStamp** getZconStamp( void )    { return zConstraints; }
# Line 246 | Line 252 | class Globals{ (public)
252    double thermodynamic_integration_lambda;
253    double thermodynamic_integration_k;
254    char forcefield_variant[100];
255 <
255 >  char forcefield_filename[100];
256 >  double therm_int_dist_spring;
257 >  double therm_int_theta_spring;
258 >  double therm_int_omega_spring;
259    //required arguments
260    short int have_force_field, have_n_components, have_target_temp;
261    short int have_target_pressure, have_ensemble, have_dt, have_run_time;
# Line 269 | Line 278 | class Globals{ (public)
278    short int have_thermodynamic_integration_lambda;
279    short int have_thermodynamic_integration_k;
280    short int have_forcefield_variant;
281 +  short int have_forcefield_filename;  
282 +  short int have_dist_spring_constant;
283 +  short int have_theta_spring_constant;
284 +  short int have_omega_spring_constant;
285   };
286  
287   #endif

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