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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 273 by tim, Tue Jan 25 17:45:23 2005 UTC vs.
Revision 538 by tim, Thu May 19 21:31:23 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 126 | Line 132 | class Globals{ (public)
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;}
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 +  
144    short int haveDt( void )            { return have_dt; }
145    short int haveRunTime( void )       { return have_run_time; }
146    short int haveEnsemble( void )      { return have_ensemble; }
# Line 171 | Line 182 | class Globals{ (public)
182    short int haveMinLSTol(void)        { return have_minimizer_ls_tol; }
183    short int haveMinLSMaxIter(void)    { return have_minimizer_ls_maxiteration;}
184    short int haveThermIntLambda(void)  { return have_thermodynamic_integration_lambda; }
185 <  short int haveThermIntK(void)       { return have_thermodynamic_integration_k; }
185 >  short int haveThermIntK(void)    { return have_thermodynamic_integration_k; }
186    short int haveForceFieldVariant(void) { return have_forcefield_variant; }
187 < short int haveForceFieldFileName(void) { return have_forcefield_filename; }
187 >  short int haveForceFieldFileName(void) { return have_forcefield_filename; }
188 >  short int haveDistSpringConst(void) { return have_dist_spring_constant; }
189 >  short int haveThetaSpringConst(void) { return have_theta_spring_constant; }
190 >  short int haveOmegaSpringConst(void) { return have_omega_spring_constant; }
191 >  short int haveSurfaceTension(void) { return have_surface_tension; }
192    /* other accessors */
193    Component** getComponents( void )   { return components; }
194    ZconStamp** getZconStamp( void )    { return zConstraints; }
195    
196 < private:
196 > private:
197    
198 <  int hash_size;
199 <  int hash_shift;
200 <  int hash( char* text );
201 <  void addHash( char* text, int token );
187 <  LinkedCommand** command_table;
198 >
199 >  typedef std::map<std::string, int> CommandMapType;
200 >  CommandMapType command_table;
201 >
202    
203    char* checkMe( void );
204    
# Line 247 | Line 261 | short int haveForceFieldFileName(void) { return have_f
261    double thermodynamic_integration_k;
262    char forcefield_variant[100];
263    char forcefield_filename[100];
264 +  double therm_int_dist_spring;
265 +  double therm_int_theta_spring;
266 +  double therm_int_omega_spring;
267 +  double surface_tension;
268 +  
269    //required arguments
270    short int have_force_field, have_n_components, have_target_temp;
271    short int have_target_pressure, have_ensemble, have_dt, have_run_time;
# Line 270 | Line 289 | short int haveForceFieldFileName(void) { return have_f
289    short int have_thermodynamic_integration_k;
290    short int have_forcefield_variant;
291    short int have_forcefield_filename;  
292 +  short int have_dist_spring_constant;
293 +  short int have_theta_spring_constant;
294 +  short int have_omega_spring_constant;
295 +  short int have_surface_tension;
296   };
297  
298   #endif

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