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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 2101 by chrisfen, Thu Mar 10 15:10:24 2005 UTC vs.
Revision 2302 by chrisfen, Fri Sep 16 16:07:39 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 46 | Line 46
46  
47   #include <stdlib.h>
48   #include <vector>
49 + #include <string>
50 + #include <map>
51  
52   #include "io/BASS_interface.h"
53   #include "types/Component.hpp"
52 – #include "io/LinkedCommand.hpp"
54   #include "types/MakeStamps.hpp"
55   #include "types/ZconStamp.hpp"
56  
57  
58  
59 + /**
60 + * @class Globals Globals.hpp "io/Globals.hpp"
61 + * @brief parsing and storing global parameters for simulation
62 + * @todo need refactorying
63 + */
64   class Globals{
65    
66 < public:
66 > public:
67    
68    Globals();
69    ~Globals();
# Line 107 | Line 113 | class Globals{ (public)
113    int    getUseInitXSstate( void )  { return useInitXSstate; }
114    double getOrthoBoxTolerance(void) { return orthoBoxTolerance; }
115    int    getPBC( void )             { return usePBC; }
110 –  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 126 | Line 131 | class Globals{ (public)
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 +  
147    short int haveDt( void )            { return have_dt; }
148    short int haveRunTime( void )       { return have_run_time; }
149    short int haveEnsemble( void )      { return have_ensemble; }
# Line 174 | Line 185 | class Globals{ (public)
185    short int haveMinLSTol(void)        { return have_minimizer_ls_tol; }
186    short int haveMinLSMaxIter(void)    { return have_minimizer_ls_maxiteration;}
187    short int haveThermIntLambda(void)  { return have_thermodynamic_integration_lambda; }
188 <  short int haveThermIntK(void)    { return have_thermodynamic_integration_k; }
189 <  short int haveForceFieldVariant(void) { return have_forcefield_variant; }
188 >  short int haveThermIntK(void)       { return have_thermodynamic_integration_k; }
189 >  short int haveForceFieldVariant(void)  { return have_forcefield_variant; }
190    short int haveForceFieldFileName(void) { return have_forcefield_filename; }
191 <  short int haveDistSpringConst(void) { return have_dist_spring_constant; }
192 <  short int haveThetaSpringConst(void) { return have_theta_spring_constant; }
193 <  short int haveOmegaSpringConst(void) { return have_omega_spring_constant; }
191 >  short int haveDistSpringConst(void)    { return have_dist_spring_constant; }
192 >  short int haveThetaSpringConst(void)   { return have_theta_spring_constant; }
193 >  short int haveOmegaSpringConst(void)   { return have_omega_spring_constant; }
194 >  short int haveSurfaceTension(void)     { return have_surface_tension; }
195 >  short int havePrintPressureTensor(void) {return have_print_pressure_tensor;}
196 >  short int haveElectrostaticSummationMethod(void) {return have_electro_sum_method;}
197 >  short int haveDampingAlpha(void)       { return have_damping_alpha; }
198 >  short int haveCutoffPolicy(void)       { return have_cutoff_policy; }
199 >
200    /* other accessors */
201    Component** getComponents( void )   { return components; }
202    ZconStamp** getZconStamp( void )    { return zConstraints; }
203    
204 < private:
204 > private:
205    
206 <  int hash_size;
207 <  int hash_shift;
208 <  int hash( char* text );
209 <  void addHash( char* text, int token );
193 <  LinkedCommand** command_table;
206 >
207 >  typedef std::map<std::string, int> CommandMapType;
208 >  CommandMapType command_table;
209 >
210    
211    char* checkMe( void );
212    
# Line 227 | Line 243 | class Globals{ (public)
243    int useInitTime;
244    int useInitXSstate;
245    int usePBC;
230 –  int useRF;
246    double q_mass;
247    double tau_thermostat;
248    double tau_barostat;
# Line 256 | Line 271 | class Globals{ (public)
271    double therm_int_dist_spring;
272    double therm_int_theta_spring;
273    double therm_int_omega_spring;
274 +  double surface_tension;
275 +  bool print_pressure_tensor;
276 +  char electrostaticSummationMethod[100];
277 +  double dampingAlpha;
278 +  char cutoffPolicy[100];
279 +  
280    //required arguments
281    short int have_force_field, have_n_components, have_target_temp;
282    short int have_target_pressure, have_ensemble, have_dt, have_run_time;
# Line 282 | Line 303 | class Globals{ (public)
303    short int have_dist_spring_constant;
304    short int have_theta_spring_constant;
305    short int have_omega_spring_constant;
306 +  short int have_surface_tension;
307 +  short int have_print_pressure_tensor;
308 +  short int have_electro_sum_method;
309 +  short int have_damping_alpha;
310 +  short int have_cutoff_policy;
311   };
312  
313   #endif

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