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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 2285 by gezelter, Wed Sep 7 20:46:46 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;}
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 +  char*  getCutoffPolicy(void)      { return cutoffPolicy; }
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 175 | Line 187 | class Globals{ (public)
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; }
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 haveCutoffPolicy(void)       { return have_cutoff_policy; }
198 >
199    /* other accessors */
200    Component** getComponents( void )   { return components; }
201    ZconStamp** getZconStamp( void )    { return zConstraints; }
202    
203 < private:
203 > private:
204    
205 <  int hash_size;
206 <  int hash_shift;
207 <  int hash( char* text );
208 <  void addHash( char* text, int token );
193 <  LinkedCommand** command_table;
205 >
206 >  typedef std::map<std::string, int> CommandMapType;
207 >  CommandMapType command_table;
208 >
209    
210    char* checkMe( void );
211    
# 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 +  bool useUndampedWolf;
277 +  bool useDampedWolf;
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_cutoff_policy;
309   };
310  
311   #endif

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