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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 394 by gezelter, Mon Mar 24 21:55:34 2003 UTC vs.
Revision 1066 by tim, Tue Feb 24 16:36:33 2004 UTC

# Line 1 | Line 1
1   #ifndef __GLOBALS_H__
2   #define __GLOBALS_H__
3  
4 < #include <cstdlib>
4 > #include <iostream>
5  
6 + #include <stdlib.h>
7 + #include <vector>
8 +
9   #include "BASS_interface.h"
10   #include "Component.hpp"
11   #include "LinkedCommand.hpp"
12   #include "MakeStamps.hpp"
13 + #include "ZconStamp.hpp"
14  
15 + using namespace std;
16 +
17   class Globals{
18    
19   public:
# Line 17 | Line 23 | class Globals{ (public)
23    
24    int newComponent( event* the_event );
25    int componentAssign( event* the_event );
20 –  int componentStartIndex( event* the_event );
26    int componentEnd( event* the_event );
27 +
28 +  int newZconstraint( event* the_event );
29 +  int zConstraintAssign( event* the_event );
30 +  int zConstraintEnd( event* the_event );
31    
32    int globalAssign( event* the_event );
33    int globalEnd( event* the_event );
# Line 26 | Line 35 | class Globals{ (public)
35    char*  getForceField( void )      { return force_field; }
36    int    getNComponents( void )     { return n_components; }
37    double getTargetTemp( void )      { return target_temp; }
38 +  double getTargetPressure( void )  { return target_pressure; }
39 +  double getQmass( void )           { return q_mass; }
40 +  double getTauThermostat( void )   { return tau_thermostat; }
41 +  double getTauBarostat( void )     { return tau_barostat; }
42    char*  getEnsemble( void )        { return ensemble; }
43    double getDt( void )              { return dt; }
44    double getRunTime( void )         { return run_time; }
45    
46 +
47 +  int    getNzConstraints( void )   { return n_zConstraints; }
48    char*  getInitialConfig( void )   { return initial_config; }
49    char*  getFinalConfig( void )     { return final_config; }
50    int    getNMol( void )            { return n_mol; }
# Line 40 | Line 55 | class Globals{ (public)
55    double getBoxZ( void )            { return box_z; }
56    double getSampleTime( void )      { return sample_time; }
57    double getStatusTime( void )      { return status_time; }
58 +  double getResetTime( void )       { return resetTime; }
59    double getThermalTime( void )     { return thermal_time; }
60    double getDielectric( void )      { return dielectric; }
61    double getECR( void)              { return ecr; }
62    double getEST( void)              { return est; }
63    int    getTempSet( void )         { return tempSet; }
64 +  int    getUseInitTime( void )     { return useInitTime; }
65 +  int    getUseInitXSstate( void )    { return useInitXSstate; }
66 +  double getOrthoBoxTolerance(void) { return orthoBoxTolerance; }
67    int    getPBC( void )             { return usePBC;}
68    int    getUseRF( void )           { return useRF;}
69    char*  getMixingRule( void)       { return mixingRule;}
70 +  double getZconsTime(void)         { return zcons_time;}
71 +  double getZconsTol(void)          { return zcons_tol;}
72 +  char*  getZconsForcePolicy(void)  { return zconsForcePolicy;}
73 +  int    getSeed(void)              { return seed;}
74 +  double getLJrcut(void)            { return LJrcut;}
75 +
76 +  char* getMinimizer(void) { return minimizer_name;}
77 +  int getMinMaxIter(void) {return minimizer_maxiteration;}
78 +  int getMinWriteFrq(void) {return minimizer_writefrq;}
79 +  double getMinStepSize(void) {return minimizer_stepsize;}
80 +  double getMinFTol(void) {return minimizer_ftol;}
81 +  double getMinGTol(void) {return minimizer_gtol;}
82 +  double getMinLSTol(void) {return minimizer_ls_tol;}
83 +  int getMinLSMaxIter(void) {return minimizer_ls_maxiteration;}
84    
85 +  
86    short int haveInitialConfig( void ) { return have_initial_config; }
87    short int haveFinalConfig( void )   { return have_final_config; }
88    short int haveNMol( void )          { return have_n_mol; }
# Line 58 | Line 92 | class Globals{ (public)
92    short int haveBoxY( void )          { return have_box_y; }
93    short int haveBoxZ( void )          { return have_box_z; }
94    short int haveSampleTime( void )    { return have_sample_time; }
95 +  short int haveResetTime( void )     { return have_reset_time; }
96    short int haveStatusTime( void )    { return have_status_time; }
97    short int haveThermalTime( void )   { return have_thermal_time; }
98    short int haveECR( void )           { return have_ecr; }
99    short int haveEST( void )           { return have_est; }
100    short int haveDielectric( void )    { return have_dielectric; }
101    short int haveTempSet( void )       { return have_tempSet; }
102 <  
102 >  short int haveTargetPressure( void ){ return have_target_pressure; }
103 >  short int haveQmass( void )         { return have_q_mass; }
104 >  short int haveTauThermostat( void ) { return have_tau_thermostat;}
105 >  short int haveTauBarostat( void )   { return have_tau_barostat;}
106 >  short int haveZconstraintTime(void) { return have_zcons_time; }
107 >  short int haveZconstraints( void )  { return have_zConstraints;}
108 >  short int haveZconsTol(void)        { return have_zcons_tol;}
109 >  short int haveZconsForcePolicy(void){ return have_zcons_force_policy;}
110 >  short int haveSeed(void)            { return have_seed;}
111 >  short int haveLJrcut(void)          { return have_ljrcut;}
112 >  short int haveMinimizer(void) { return have_minimizer;}
113 >  short int haveMinMaxIter(void) {return have_minimizer_maxiteration;}
114 >  short int haveMinWriteFrq(void) {return have_minimizer_writefrq;}
115 >  short int haveMinStepSize(void) {return have_minimizer_stepsize;}
116 >  short int haveMinFTol(void) {return have_minimizer_ftol;}
117 >  short int haveMinGTol(void) {return have_minimizer_gtol;}
118 >  short int haveMinLSTol(void) {return have_minimizer_ls_tol;}
119 >  short int haveMinLSMaxIter(void) {return have_minimizer_ls_maxiteration;}
120    /* other accessors */
121 <  Component** getComponents( void ) { return components; }
121 >  Component** getComponents( void )   { return components; }
122 >  ZconStamp** getZconStamp( void )    { return zConstraints; }
123    
124   private:
125    
126 <  static const int hash_size = 23;
127 <  static const int hash_shift = 4;
126 >  int hash_size;
127 >  int hash_shift;
128    int hash( char* text );
129    void addHash( char* text, int token );
130    LinkedCommand** command_table;
# Line 80 | Line 133 | class Globals{ (public)
133    
134    Component* current_component;
135    Component** components; // the array of components
136 +
137 +  ZconStamp* current_zConstraint;
138 +  ZconStamp** zConstraints; // the array of zConstraints
139 +
140    char force_field[100];
141    int n_components;
142 +  int n_zConstraints;
143    double target_temp;
144 +  double target_pressure;
145    char ensemble[100];
146    char mixingRule[100];
147    double dt;
# Line 95 | Line 154 | class Globals{ (public)
154    double box_x, box_y, box_z;
155    double sample_time;
156    double status_time;
157 +  double resetTime;
158 +  double orthoBoxTolerance;
159    double thermal_time;
160    double ecr;
161    double est;
162    double dielectric;
163    int tempSet;
164 +  int useInitTime;
165 +  int useInitXSstate;
166    int usePBC;
167    int useRF;
168 <
168 >  double q_mass;
169 >  double tau_thermostat;
170 >  double tau_barostat;
171 >  double zcons_time;    
172 >  double zcons_tol;
173 >  char zconsForcePolicy[100];
174 >  int seed;
175 >  double LJrcut;
176 >  char minimizer_name[100];
177 >  int minimizer_maxiteration;
178 >  int minimizer_writefrq;
179 >  double minimizer_stepsize;
180 >  double minimizer_ftol;
181 >  double minimizer_gtol;
182 >  double minimizer_ls_tol;
183 >  int minimizer_ls_maxiteration;
184    //required arguments
185    short int have_force_field, have_n_components, have_target_temp;
186 <  short int have_ensemble, have_dt, have_run_time;
186 >  short int have_target_pressure, have_ensemble, have_dt, have_run_time;
187    
188    // optional arguments
189    short int have_initial_config, have_final_config, have_n_mol;
190    short int have_density, have_box, have_box_x, have_box_y, have_box_z;
191    short int have_sample_time, have_status_time, have_ecr, have_dielectric;
192 <  short int have_tempSet, have_thermal_time, have_est;
193 <  
194 <
192 >  short int have_tempSet, have_thermal_time, have_est, have_q_mass;
193 >  short int have_tau_thermostat, have_tau_barostat;
194 >  short int have_zcons_time, have_zConstraints, have_n_zConstraints;
195 >  short int have_zcons_tol, have_seed, have_ljrcut;  
196 >  short int have_zcons_force_policy, have_reset_time;
197 >  short int have_minimizer, have_minimizer_maxiteration;
198 >  short int have_minimizer_writefrq, have_minimizer_stepsize;
199 >  short int have_minimizer_ftol, have_minimizer_gtol;
200 >  short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration;
201   };
202  
203   #endif

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