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root/group/trunk/OOPSE-2.0/src/io/Globals.hpp
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Comparing trunk/OOPSE-2.0/src/io/Globals.hpp (file contents):
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 2328 by chuckv, Mon Sep 26 15:58:17 2005 UTC

# Line 108 | Line 108 | class Globals{
108    double getDielectric( void )      { return dielectric; }
109    double getRcut( void )            { return rcut; }
110    double getRsw( void )             { return rsw; }
111 +  double getSkinThickness(void)     { return skinThickness;}
112    int    getTempSet( void )         { return tempSet; }
113    int    getUseInitTime( void )     { return useInitTime; }
114    int    getUseInitXSstate( void )  { return useInitXSstate; }
115    double getOrthoBoxTolerance(void) { return orthoBoxTolerance; }
116    int    getPBC( void )             { return usePBC; }
116 –  int    getUseRF( void )           { return useRF; }
117    char*  getMixingRule( void)       { return mixingRule; }
118    double getZconsTime(void)         { return zcons_time; }
119    double getZconsTol(void)          { return zcons_tol; }
# Line 132 | Line 132 | class Globals{
132    int    getMinLSMaxIter(void)      { return minimizer_ls_maxiteration; }
133    int    getUseSolidThermInt(void)  { return useSolidThermInt; }
134    int    getUseLiquidThermInt(void) { return useLiquidThermInt; }
135 <  double getThermIntLambda(void)   { return thermodynamic_integration_lambda; }
135 >  double getThermIntLambda(void)    { return thermodynamic_integration_lambda; }
136    double getThermIntK(void)         { return thermodynamic_integration_k; }
137    char*  getForceFieldVariant( void ) { return forcefield_variant; }
138 <  char* getForceFieldFileName() { return forcefield_filename;}
138 >  char*  getForceFieldFileName()    { return forcefield_filename; }
139    double getDistSpringConst(void)   { return therm_int_dist_spring; }
140    double getThetaSpringConst(void)  { return therm_int_theta_spring; }
141    double getOmegaSpringConst(void)  { return therm_int_omega_spring; }
142 +  double getSurfaceTension(void)    { return surface_tension; }
143 +  bool   getPrintPressureTensor(void) { return print_pressure_tensor;}
144 +  char*  getElectrostaticSummationMethod(void) { return electrostaticSummationMethod; }
145 +  double getDampingAlpha(void)      { return dampingAlpha; }
146 +  char*  getCutoffPolicy(void)      { return cutoffPolicy; }
147 +  bool   getCompressDumpFile(void)  { return compressDumpFile;}
148 +  
149    short int haveDt( void )            { return have_dt; }
150    short int haveRunTime( void )       { return have_run_time; }
151    short int haveEnsemble( void )      { return have_ensemble; }
# Line 180 | Line 187 | class Globals{
187    short int haveMinLSTol(void)        { return have_minimizer_ls_tol; }
188    short int haveMinLSMaxIter(void)    { return have_minimizer_ls_maxiteration;}
189    short int haveThermIntLambda(void)  { return have_thermodynamic_integration_lambda; }
190 <  short int haveThermIntK(void)    { return have_thermodynamic_integration_k; }
191 <  short int haveForceFieldVariant(void) { return have_forcefield_variant; }
190 >  short int haveThermIntK(void)       { return have_thermodynamic_integration_k; }
191 >  short int haveForceFieldVariant(void)  { return have_forcefield_variant; }
192    short int haveForceFieldFileName(void) { return have_forcefield_filename; }
193 <  short int haveDistSpringConst(void) { return have_dist_spring_constant; }
194 <  short int haveThetaSpringConst(void) { return have_theta_spring_constant; }
195 <  short int haveOmegaSpringConst(void) { return have_omega_spring_constant; }
193 >  short int haveDistSpringConst(void)    { return have_dist_spring_constant; }
194 >  short int haveThetaSpringConst(void)   { return have_theta_spring_constant; }
195 >  short int haveOmegaSpringConst(void)   { return have_omega_spring_constant; }
196 >  short int haveSurfaceTension(void)     { return have_surface_tension; }
197 >  short int havePrintPressureTensor(void) {return have_print_pressure_tensor;}
198 >  short int haveElectrostaticSummationMethod(void) {return have_electro_sum_method;}
199 >  short int haveDampingAlpha(void)       { return have_damping_alpha; }
200 >  short int haveCutoffPolicy(void)       { return have_cutoff_policy; }
201 >  short int haveCompressDumpfile(void)   { return have_compress_dumpfile; }
202 >  short int haveSkinThickness(void)      {return have_skin_thickness; }
203 >
204    /* other accessors */
205    Component** getComponents( void )   { return components; }
206    ZconStamp** getZconStamp( void )    { return zConstraints; }
# Line 227 | Line 242 | class Globals{
242    double thermal_time;
243    double rcut;
244    double rsw;
245 +  double skinThickness;
246    double dielectric;
247    int tempSet;
248    int useInitTime;
249    int useInitXSstate;
250    int usePBC;
235 –  int useRF;
251    double q_mass;
252    double tau_thermostat;
253    double tau_barostat;
# Line 261 | Line 276 | class Globals{
276    double therm_int_dist_spring;
277    double therm_int_theta_spring;
278    double therm_int_omega_spring;
279 +  double surface_tension;
280 +  bool print_pressure_tensor;
281 +  char electrostaticSummationMethod[100];
282 +  double dampingAlpha;
283 +  char cutoffPolicy[100];
284 +  bool compressDumpFile;
285 +  
286    //required arguments
287    short int have_force_field, have_n_components, have_target_temp;
288    short int have_target_pressure, have_ensemble, have_dt, have_run_time;
# Line 287 | Line 309 | class Globals{
309    short int have_dist_spring_constant;
310    short int have_theta_spring_constant;
311    short int have_omega_spring_constant;
312 +  short int have_surface_tension;
313 +  short int have_print_pressure_tensor;
314 +  short int have_electro_sum_method;
315 +  short int have_damping_alpha;
316 +  short int have_cutoff_policy;
317 +  short int have_compress_dumpfile;
318 +  short int have_skin_thickness;
319   };
320  
321   #endif

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