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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 425 by tim, Thu Mar 10 20:28:17 2005 UTC vs.
Revision 609 by chuckv, Fri Sep 16 23:04:47 2005 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 51 | Line 51
51  
52   #include "io/BASS_interface.h"
53   #include "types/Component.hpp"
54 – #include "io/LinkedCommand.hpp"
54   #include "types/MakeStamps.hpp"
55   #include "types/ZconStamp.hpp"
56  
# Line 64 | Line 63 | class Globals{
63   */
64   class Globals{
65    
66 < public:
66 > public:
67    
68    Globals();
69    ~Globals();
# Line 114 | Line 113 | class Globals{
113    int    getUseInitXSstate( void )  { return useInitXSstate; }
114    double getOrthoBoxTolerance(void) { return orthoBoxTolerance; }
115    int    getPBC( void )             { return usePBC; }
117 –  int    getUseRF( void )           { return useRF; }
116    char*  getMixingRule( void)       { return mixingRule; }
117    double getZconsTime(void)         { return zcons_time; }
118    double getZconsTol(void)          { return zcons_tol; }
# Line 133 | Line 131 | class Globals{
131    int    getMinLSMaxIter(void)      { return minimizer_ls_maxiteration; }
132    int    getUseSolidThermInt(void)  { return useSolidThermInt; }
133    int    getUseLiquidThermInt(void) { return useLiquidThermInt; }
134 <  double getThermIntLambda(void)   { return thermodynamic_integration_lambda; }
134 >  double getThermIntLambda(void)    { return thermodynamic_integration_lambda; }
135    double getThermIntK(void)         { return thermodynamic_integration_k; }
136    char*  getForceFieldVariant( void ) { return forcefield_variant; }
137 <  char* getForceFieldFileName() { return forcefield_filename;}
137 >  char*  getForceFieldFileName()    { return forcefield_filename; }
138    double getDistSpringConst(void)   { return therm_int_dist_spring; }
139    double getThetaSpringConst(void)  { return therm_int_theta_spring; }
140    double getOmegaSpringConst(void)  { return therm_int_omega_spring; }
141 +  double getSurfaceTension(void)    { return surface_tension; }
142 +  bool   getPrintPressureTensor(void) { return print_pressure_tensor;}
143 +  char*  getElectrostaticSummationMethod(void) { return electrostaticSummationMethod; }
144 +  double getDampingAlpha(void)      { return dampingAlpha; }
145 +  char*  getCutoffPolicy(void)      { return cutoffPolicy; }
146 +  bool   getCompressDumpFile(void)  { return compressDumpFile;}
147 +  
148    short int haveDt( void )            { return have_dt; }
149    short int haveRunTime( void )       { return have_run_time; }
150    short int haveEnsemble( void )      { return have_ensemble; }
# Line 181 | Line 186 | class Globals{
186    short int haveMinLSTol(void)        { return have_minimizer_ls_tol; }
187    short int haveMinLSMaxIter(void)    { return have_minimizer_ls_maxiteration;}
188    short int haveThermIntLambda(void)  { return have_thermodynamic_integration_lambda; }
189 <  short int haveThermIntK(void)    { return have_thermodynamic_integration_k; }
190 <  short int haveForceFieldVariant(void) { return have_forcefield_variant; }
189 >  short int haveThermIntK(void)       { return have_thermodynamic_integration_k; }
190 >  short int haveForceFieldVariant(void)  { return have_forcefield_variant; }
191    short int haveForceFieldFileName(void) { return have_forcefield_filename; }
192 <  short int haveDistSpringConst(void) { return have_dist_spring_constant; }
193 <  short int haveThetaSpringConst(void) { return have_theta_spring_constant; }
194 <  short int haveOmegaSpringConst(void) { return have_omega_spring_constant; }
192 >  short int haveDistSpringConst(void)    { return have_dist_spring_constant; }
193 >  short int haveThetaSpringConst(void)   { return have_theta_spring_constant; }
194 >  short int haveOmegaSpringConst(void)   { return have_omega_spring_constant; }
195 >  short int haveSurfaceTension(void)     { return have_surface_tension; }
196 >  short int havePrintPressureTensor(void) {return have_print_pressure_tensor;}
197 >  short int haveElectrostaticSummationMethod(void) {return have_electro_sum_method;}
198 >  short int haveDampingAlpha(void)       { return have_damping_alpha; }
199 >  short int haveCutoffPolicy(void)       { return have_cutoff_policy; }
200 >  short int haveCompressDumpfile(void)   { return have_compress_dumpfile; }
201 >
202    /* other accessors */
203    Component** getComponents( void )   { return components; }
204    ZconStamp** getZconStamp( void )    { return zConstraints; }
205    
206 < private:
206 > private:
207    
208  
209    typedef std::map<std::string, int> CommandMapType;
# Line 233 | Line 245 | class Globals{
245    int useInitTime;
246    int useInitXSstate;
247    int usePBC;
236 –  int useRF;
248    double q_mass;
249    double tau_thermostat;
250    double tau_barostat;
# Line 262 | Line 273 | class Globals{
273    double therm_int_dist_spring;
274    double therm_int_theta_spring;
275    double therm_int_omega_spring;
276 +  double surface_tension;
277 +  bool print_pressure_tensor;
278 +  char electrostaticSummationMethod[100];
279 +  double dampingAlpha;
280 +  char cutoffPolicy[100];
281 +  bool compressDumpFile;
282 +  
283    //required arguments
284    short int have_force_field, have_n_components, have_target_temp;
285    short int have_target_pressure, have_ensemble, have_dt, have_run_time;
# Line 288 | Line 306 | class Globals{
306    short int have_dist_spring_constant;
307    short int have_theta_spring_constant;
308    short int have_omega_spring_constant;
309 +  short int have_surface_tension;
310 +  short int have_print_pressure_tensor;
311 +  short int have_electro_sum_method;
312 +  short int have_damping_alpha;
313 +  short int have_cutoff_policy;
314 +  short int have_compress_dumpfile;
315   };
316  
317   #endif

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