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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 580 by chrisfen, Tue Aug 30 18:23:50 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 129 | Line 135 | class Globals{ (public)
135    double getThermIntLambda(void)    { return thermodynamic_integration_lambda; }
136    double getThermIntK(void)         { return thermodynamic_integration_k; }
137    char*  getForceFieldVariant( void ) { return forcefield_variant; }
138 <
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 >  bool   getUseUndampedWolf(void)   { return useUndampedWolf; }
145 >  bool   getUseDampedWolf(void)     { return useDampedWolf; }
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 171 | 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; }
188 >  short int haveThermIntK(void)    { return have_thermodynamic_integration_k; }
189    short int haveForceFieldVariant(void) { return have_forcefield_variant; }
190 <
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; }
194 >  short int haveSurfaceTension(void) { return have_surface_tension; }
195 >  short int havePrintPressureTensor(void) {return have_print_pressure_tensor;}
196 >  
197    /* other accessors */
198    Component** getComponents( void )   { return components; }
199    ZconStamp** getZconStamp( void )    { return zConstraints; }
200    
201 < private:
201 > private:
202    
203 <  int hash_size;
204 <  int hash_shift;
205 <  int hash( char* text );
206 <  void addHash( char* text, int token );
187 <  LinkedCommand** command_table;
203 >
204 >  typedef std::map<std::string, int> CommandMapType;
205 >  CommandMapType command_table;
206 >
207    
208    char* checkMe( void );
209    
# Line 246 | Line 265 | class Globals{ (public)
265    double thermodynamic_integration_lambda;
266    double thermodynamic_integration_k;
267    char forcefield_variant[100];
268 <
268 >  char forcefield_filename[100];
269 >  double therm_int_dist_spring;
270 >  double therm_int_theta_spring;
271 >  double therm_int_omega_spring;
272 >  double surface_tension;
273 >  bool print_pressure_tensor;
274 >  bool useUndampedWolf;
275 >  bool useDampedWolf;
276 >  
277    //required arguments
278    short int have_force_field, have_n_components, have_target_temp;
279    short int have_target_pressure, have_ensemble, have_dt, have_run_time;
# Line 269 | Line 296 | class Globals{ (public)
296    short int have_thermodynamic_integration_lambda;
297    short int have_thermodynamic_integration_k;
298    short int have_forcefield_variant;
299 +  short int have_forcefield_filename;  
300 +  short int have_dist_spring_constant;
301 +  short int have_theta_spring_constant;
302 +  short int have_omega_spring_constant;
303 +  short int have_surface_tension;
304 +  short int have_print_pressure_tensor;
305   };
306  
307   #endif

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