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root/group/trunk/OOPSE/libBASS/Globals.hpp
Revision: 1260
Committed: Fri Jun 11 14:13:54 2004 UTC (20 years, 3 months ago) by gezelter
File size: 9378 byte(s)
Log Message: 
Added forceFieldVariant global

File Contents

# User Rev Content
1 mmeineke 377 #ifndef __GLOBALS_H__
2     #define __GLOBALS_H__
3    
4 tim 689 #include <iostream>
5    
6 gezelter 828 #include <stdlib.h>
7 tim 659 #include <vector>
8 mmeineke 377
9     #include "BASS_interface.h"
10     #include "Component.hpp"
11     #include "LinkedCommand.hpp"
12     #include "MakeStamps.hpp"
13 mmeineke 675 #include "ZconStamp.hpp"
14 mmeineke 377
15 tim 659 using namespace std;
16    
17 mmeineke 377 class Globals{
18    
19     public:
20    
21     Globals();
22     ~Globals();
23 tim 693
24 mmeineke 377 int newComponent( event* the_event );
25     int componentAssign( event* the_event );
26     int componentEnd( event* the_event );
27 mmeineke 675
28     int newZconstraint( event* the_event );
29     int zConstraintAssign( event* the_event );
30     int zConstraintEnd( event* the_event );
31 mmeineke 377
32     int globalAssign( event* the_event );
33     int globalEnd( event* the_event );
34 gezelter 1260
35 mmeineke 377 char* getForceField( void ) { return force_field; }
36     int getNComponents( void ) { return n_components; }
37     double getTargetTemp( void ) { return target_temp; }
38 gezelter 465 double getTargetPressure( void ) { return target_pressure; }
39 gezelter 474 double getQmass( void ) { return q_mass; }
40 gezelter 481 double getTauThermostat( void ) { return tau_thermostat; }
41     double getTauBarostat( void ) { return tau_barostat; }
42 mmeineke 377 char* getEnsemble( void ) { return ensemble; }
43     double getDt( void ) { return dt; }
44     double getRunTime( void ) { return run_time; }
45 gezelter 1153
46 mmeineke 675 int getNzConstraints( void ) { return n_zConstraints; }
47 mmeineke 690 char* getInitialConfig( void ) { return initial_config; }
48 mmeineke 377 char* getFinalConfig( void ) { return final_config; }
49     int getNMol( void ) { return n_mol; }
50     double getDensity( void ) { return density; }
51     double getBox( void ) { return box; }
52     double getBoxX( void ) { return box_x; }
53     double getBoxY( void ) { return box_y; }
54     double getBoxZ( void ) { return box_z; }
55     double getSampleTime( void ) { return sample_time; }
56     double getStatusTime( void ) { return status_time; }
57 mmeineke 855 double getResetTime( void ) { return resetTime; }
58 mmeineke 377 double getThermalTime( void ) { return thermal_time; }
59     double getDielectric( void ) { return dielectric; }
60 gezelter 1153 double getRcut( void ) { return rcut; }
61     double getRsw( void ) { return rsw; }
62 mmeineke 377 int getTempSet( void ) { return tempSet; }
63 mmeineke 855 int getUseInitTime( void ) { return useInitTime; }
64 gezelter 1153 int getUseInitXSstate( void ) { return useInitXSstate; }
65 mmeineke 855 double getOrthoBoxTolerance(void) { return orthoBoxTolerance; }
66 gezelter 1153 int getPBC( void ) { return usePBC; }
67     int getUseRF( void ) { return useRF; }
68     char* getMixingRule( void) { return mixingRule; }
69     double getZconsTime(void) { return zcons_time; }
70     double getZconsTol(void) { return zcons_tol; }
71     char* getZconsForcePolicy(void) { return zconsForcePolicy; }
72     double getZconsGap(void) { return zcons_gap; }
73     double getZconsFixtime(void) { return zcons_fixtime; }
74     int getZconsUsingSMD(void) { return zcons_using_smd; }
75     int getSeed(void) { return seed; }
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 chrisfen 1209 int getUseSolidThermInt(void) { return useSolidThermInt; }
85 chrisfen 1210 int getUseLiquidThermInt(void) { return useLiquidThermInt; }
86 chrisfen 1188 double getThermIntLambda(void) { return thermodynamic_integration_lambda; }
87     double getThermIntK(void) { return thermodynamic_integration_k; }
88 gezelter 1260 char* getForceFieldVariant( void ) { return forcefield_variant; }
89 tim 1031
90 mmeineke 377 short int haveInitialConfig( void ) { return have_initial_config; }
91     short int haveFinalConfig( void ) { return have_final_config; }
92     short int haveNMol( void ) { return have_n_mol; }
93     short int haveDensity( void ) { return have_density; }
94     short int haveBox( void ) { return have_box; }
95     short int haveBoxX( void ) { return have_box_x; }
96     short int haveBoxY( void ) { return have_box_y; }
97     short int haveBoxZ( void ) { return have_box_z; }
98     short int haveSampleTime( void ) { return have_sample_time; }
99 mmeineke 745 short int haveResetTime( void ) { return have_reset_time; }
100 mmeineke 377 short int haveStatusTime( void ) { return have_status_time; }
101     short int haveThermalTime( void ) { return have_thermal_time; }
102 gezelter 1153 short int haveRcut( void ) { return have_rcut; }
103     short int haveRsw( void ) { return have_rsw; }
104 mmeineke 377 short int haveDielectric( void ) { return have_dielectric; }
105     short int haveTempSet( void ) { return have_tempSet; }
106 gezelter 474 short int haveTargetPressure( void ){ return have_target_pressure; }
107     short int haveQmass( void ) { return have_q_mass; }
108 gezelter 1153 short int haveTauThermostat( void ) { return have_tau_thermostat; }
109     short int haveTauBarostat( void ) { return have_tau_barostat; }
110 tim 682 short int haveZconstraintTime(void) { return have_zcons_time; }
111 gezelter 1153 short int haveZconstraints( void ) { return have_zConstraints; }
112     short int haveZconsTol(void) { return have_zcons_tol; }
113     short int haveZconsForcePolicy(void){ return have_zcons_force_policy; }
114     short int haveZConsGap(void) { return have_zcons_gap; }
115     short int haveZConsFixTime(void) { return have_zcons_fixtime; }
116     short int haveZConsUsingSMD(void) { return have_zcons_using_smd; }
117     short int haveSeed(void) { return have_seed; }
118     short int haveMinimizer(void) { return have_minimizer; }
119     short int haveMinMaxIter(void) { return have_minimizer_maxiteration; }
120     short int haveMinWriteFrq(void) { return have_minimizer_writefrq; }
121     short int haveMinStepSize(void) { return have_minimizer_stepsize; }
122     short int haveMinFTol(void) { return have_minimizer_ftol; }
123     short int haveMinGTol(void) { return have_minimizer_gtol; }
124     short int haveMinLSTol(void) { return have_minimizer_ls_tol; }
125     short int haveMinLSMaxIter(void) { return have_minimizer_ls_maxiteration;}
126 chrisfen 1188 short int haveThermIntLambda(void) { return have_thermodynamic_integration_lambda; }
127     short int haveThermIntK(void) { return have_thermodynamic_integration_k; }
128 gezelter 1260 short int haveForceFieldVariant(void) { return have_forcefield_variant; }
129 gezelter 1137
130 mmeineke 377 /* other accessors */
131 mmeineke 855 Component** getComponents( void ) { return components; }
132     ZconStamp** getZconStamp( void ) { return zConstraints; }
133 mmeineke 377
134     private:
135    
136 gezelter 747 int hash_size;
137     int hash_shift;
138 mmeineke 377 int hash( char* text );
139     void addHash( char* text, int token );
140     LinkedCommand** command_table;
141    
142     char* checkMe( void );
143    
144     Component* current_component;
145     Component** components; // the array of components
146 mmeineke 675
147     ZconStamp* current_zConstraint;
148     ZconStamp** zConstraints; // the array of zConstraints
149    
150 mmeineke 377 char force_field[100];
151     int n_components;
152 mmeineke 675 int n_zConstraints;
153 mmeineke 377 double target_temp;
154 gezelter 465 double target_pressure;
155 mmeineke 377 char ensemble[100];
156     char mixingRule[100];
157     double dt;
158     double run_time;
159     char initial_config[120];
160     char final_config[120];
161     int n_mol;
162     double density;
163     double box;
164     double box_x, box_y, box_z;
165     double sample_time;
166     double status_time;
167 mmeineke 745 double resetTime;
168 mmeineke 855 double orthoBoxTolerance;
169 mmeineke 377 double thermal_time;
170 gezelter 1153 double rcut;
171     double rsw;
172 mmeineke 377 double dielectric;
173     int tempSet;
174 mmeineke 811 int useInitTime;
175 mmeineke 855 int useInitXSstate;
176 mmeineke 377 int usePBC;
177 gezelter 394 int useRF;
178 gezelter 474 double q_mass;
179 gezelter 481 double tau_thermostat;
180     double tau_barostat;
181 tim 682 double zcons_time;
182     double zcons_tol;
183 tim 699 char zconsForcePolicy[100];
184 tim 1091 double zcons_gap;
185     double zcons_fixtime;
186 tim 1093 int zcons_using_smd;
187 tim 1091
188 mmeineke 706 int seed;
189 tim 1031 char minimizer_name[100];
190     int minimizer_maxiteration;
191     int minimizer_writefrq;
192 tim 1066 double minimizer_stepsize;
193 tim 1031 double minimizer_ftol;
194     double minimizer_gtol;
195     double minimizer_ls_tol;
196     int minimizer_ls_maxiteration;
197 chrisfen 1209 int useSolidThermInt;
198 chrisfen 1210 int useLiquidThermInt;
199 chrisfen 1181 double thermodynamic_integration_lambda;
200     double thermodynamic_integration_k;
201 gezelter 1260 char forcefield_variant[100];
202 chrisfen 1181
203 mmeineke 377 //required arguments
204     short int have_force_field, have_n_components, have_target_temp;
205 gezelter 465 short int have_target_pressure, have_ensemble, have_dt, have_run_time;
206 mmeineke 377
207     // optional arguments
208     short int have_initial_config, have_final_config, have_n_mol;
209     short int have_density, have_box, have_box_x, have_box_y, have_box_z;
210 gezelter 1153 short int have_sample_time, have_status_time, have_rcut, have_dielectric;
211     short int have_tempSet, have_thermal_time, have_rsw, have_q_mass;
212 gezelter 481 short int have_tau_thermostat, have_tau_barostat;
213 mmeineke 706 short int have_zcons_time, have_zConstraints, have_n_zConstraints;
214 gezelter 1153 short int have_zcons_tol, have_seed;
215 mmeineke 745 short int have_zcons_force_policy, have_reset_time;
216 tim 1091 short int have_zcons_gap, have_zcons_fixtime;
217 tim 1093 short int have_zcons_using_smd;
218 tim 1031 short int have_minimizer, have_minimizer_maxiteration;
219 tim 1066 short int have_minimizer_writefrq, have_minimizer_stepsize;
220 tim 1031 short int have_minimizer_ftol, have_minimizer_gtol;
221     short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration;
222 chrisfen 1181 short int have_thermodynamic_integration_lambda;
223     short int have_thermodynamic_integration_k;
224 gezelter 1260 short int have_forcefield_variant;
225 mmeineke 377 };
226    
227     #endif