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root/OpenMD/trunk/src/io/Globals.hpp
Revision: 3
Committed: Fri Sep 24 16:27:58 2004 UTC (21 years, 1 month ago) by tim
File size: 9676 byte(s)
Log Message: 
change the #include in source files

File Contents

# User Rev Content
1 gezelter 2 #ifndef __GLOBALS_H__
2     #define __GLOBALS_H__
3    
4     #include <iostream>
5    
6     #include <stdlib.h>
7     #include <vector>
8    
9 tim 3 #include "io/BASS_interface.h"
10     #include "types/Component.hpp"
11     #include "io/LinkedCommand.hpp"
12     #include "types/MakeStamps.hpp"
13     #include "types/ZconStamp.hpp"
14 gezelter 2
15     using namespace std;
16    
17     class Globals{
18    
19     public:
20    
21     Globals();
22     ~Globals();
23    
24     void initalize();
25    
26     int newComponent( event* the_event );
27     int componentAssign( event* the_event );
28     int componentEnd( event* the_event );
29    
30     int newZconstraint( event* the_event );
31     int zConstraintAssign( event* the_event );
32     int zConstraintEnd( event* the_event );
33    
34     int globalAssign( event* the_event );
35     int globalEnd( event* the_event );
36    
37     char* getForceField( void ) { return force_field; }
38     int getNComponents( void ) { return n_components; }
39     double getTargetTemp( void ) { return target_temp; }
40     double getTargetPressure( void ) { return target_pressure; }
41     double getQmass( void ) { return q_mass; }
42     double getTauThermostat( void ) { return tau_thermostat; }
43     double getTauBarostat( void ) { return tau_barostat; }
44     char* getEnsemble( void ) { return ensemble; }
45     double getDt( void ) { return dt; }
46     double getRunTime( void ) { return run_time; }
47    
48     int getNzConstraints( void ) { return n_zConstraints; }
49     char* getInitialConfig( void ) { return initial_config; }
50     char* getFinalConfig( void ) { return final_config; }
51     int getNMol( void ) { return n_mol; }
52     double getDensity( void ) { return density; }
53     double getBox( void ) { return box; }
54     double getBoxX( void ) { return box_x; }
55     double getBoxY( void ) { return box_y; }
56     double getBoxZ( void ) { return box_z; }
57     double getSampleTime( void ) { return sample_time; }
58     double getStatusTime( void ) { return status_time; }
59     double getResetTime( void ) { return resetTime; }
60     double getThermalTime( void ) { return thermal_time; }
61     double getDielectric( void ) { return dielectric; }
62     double getRcut( void ) { return rcut; }
63     double getRsw( void ) { return rsw; }
64     int getTempSet( void ) { return tempSet; }
65     int getUseInitTime( void ) { return useInitTime; }
66     int getUseInitXSstate( void ) { return useInitXSstate; }
67     double getOrthoBoxTolerance(void) { return orthoBoxTolerance; }
68     int getPBC( void ) { return usePBC; }
69     int getUseRF( void ) { return useRF; }
70     char* getMixingRule( void) { return mixingRule; }
71     double getZconsTime(void) { return zcons_time; }
72     double getZconsTol(void) { return zcons_tol; }
73     char* getZconsForcePolicy(void) { return zconsForcePolicy; }
74     double getZconsGap(void) { return zcons_gap; }
75     double getZconsFixtime(void) { return zcons_fixtime; }
76     int getZconsUsingSMD(void) { return zcons_using_smd; }
77     int getSeed(void) { return seed; }
78     char* getMinimizer(void) { return minimizer_name; }
79     int getMinMaxIter(void) { return minimizer_maxiteration; }
80     int getMinWriteFrq(void) { return minimizer_writefrq; }
81     double getMinStepSize(void) { return minimizer_stepsize; }
82     double getMinFTol(void) { return minimizer_ftol; }
83     double getMinGTol(void) { return minimizer_gtol; }
84     double getMinLSTol(void) { return minimizer_ls_tol; }
85     int getMinLSMaxIter(void) { return minimizer_ls_maxiteration; }
86     int getUseSolidThermInt(void) { return useSolidThermInt; }
87     int getUseLiquidThermInt(void) { return useLiquidThermInt; }
88     double getThermIntLambda(void) { return thermodynamic_integration_lambda; }
89     double getThermIntK(void) { return thermodynamic_integration_k; }
90     char* getForceFieldVariant( void ) { return forcefield_variant; }
91    
92     short int haveDt( void ) { return have_dt; }
93     short int haveRunTime( void ) { return have_run_time; }
94     short int haveEnsemble( void ) { return have_ensemble; }
95     short int haveTargetTemp( void ) { return have_target_temp; }
96     short int haveInitialConfig( void ) { return have_initial_config; }
97     short int haveFinalConfig( void ) { return have_final_config; }
98     short int haveNMol( void ) { return have_n_mol; }
99     short int haveDensity( void ) { return have_density; }
100     short int haveBox( void ) { return have_box; }
101     short int haveBoxX( void ) { return have_box_x; }
102     short int haveBoxY( void ) { return have_box_y; }
103     short int haveBoxZ( void ) { return have_box_z; }
104     short int haveSampleTime( void ) { return have_sample_time; }
105     short int haveResetTime( void ) { return have_reset_time; }
106     short int haveStatusTime( void ) { return have_status_time; }
107     short int haveThermalTime( void ) { return have_thermal_time; }
108     short int haveRcut( void ) { return have_rcut; }
109     short int haveRsw( void ) { return have_rsw; }
110     short int haveDielectric( void ) { return have_dielectric; }
111     short int haveTempSet( void ) { return have_tempSet; }
112     short int haveTargetPressure( void ){ return have_target_pressure; }
113     short int haveQmass( void ) { return have_q_mass; }
114     short int haveTauThermostat( void ) { return have_tau_thermostat; }
115     short int haveTauBarostat( void ) { return have_tau_barostat; }
116     short int haveZconstraintTime(void) { return have_zcons_time; }
117     short int haveZconstraints( void ) { return have_zConstraints; }
118     short int haveZconsTol(void) { return have_zcons_tol; }
119     short int haveZconsForcePolicy(void){ return have_zcons_force_policy; }
120     short int haveZConsGap(void) { return have_zcons_gap; }
121     short int haveZConsFixTime(void) { return have_zcons_fixtime; }
122     short int haveZConsUsingSMD(void) { return have_zcons_using_smd; }
123     short int haveSeed(void) { return have_seed; }
124     short int haveMinimizer(void) { return have_minimizer; }
125     short int haveMinMaxIter(void) { return have_minimizer_maxiteration; }
126     short int haveMinWriteFrq(void) { return have_minimizer_writefrq; }
127     short int haveMinStepSize(void) { return have_minimizer_stepsize; }
128     short int haveMinFTol(void) { return have_minimizer_ftol; }
129     short int haveMinGTol(void) { return have_minimizer_gtol; }
130     short int haveMinLSTol(void) { return have_minimizer_ls_tol; }
131     short int haveMinLSMaxIter(void) { return have_minimizer_ls_maxiteration;}
132     short int haveThermIntLambda(void) { return have_thermodynamic_integration_lambda; }
133     short int haveThermIntK(void) { return have_thermodynamic_integration_k; }
134     short int haveForceFieldVariant(void) { return have_forcefield_variant; }
135    
136     /* other accessors */
137     Component** getComponents( void ) { return components; }
138     ZconStamp** getZconStamp( void ) { return zConstraints; }
139    
140     private:
141    
142     int hash_size;
143     int hash_shift;
144     int hash( char* text );
145     void addHash( char* text, int token );
146     LinkedCommand** command_table;
147    
148     char* checkMe( void );
149    
150     Component* current_component;
151     Component** components; // the array of components
152    
153     ZconStamp* current_zConstraint;
154     ZconStamp** zConstraints; // the array of zConstraints
155    
156     char force_field[100];
157     int n_components;
158     int n_zConstraints;
159     double target_temp;
160     double target_pressure;
161     char ensemble[100];
162     char mixingRule[100];
163     double dt;
164     double run_time;
165     char initial_config[120];
166     char final_config[120];
167     int n_mol;
168     double density;
169     double box;
170     double box_x, box_y, box_z;
171     double sample_time;
172     double status_time;
173     double resetTime;
174     double orthoBoxTolerance;
175     double thermal_time;
176     double rcut;
177     double rsw;
178     double dielectric;
179     int tempSet;
180     int useInitTime;
181     int useInitXSstate;
182     int usePBC;
183     int useRF;
184     double q_mass;
185     double tau_thermostat;
186     double tau_barostat;
187     double zcons_time;
188     double zcons_tol;
189     char zconsForcePolicy[100];
190     double zcons_gap;
191     double zcons_fixtime;
192     int zcons_using_smd;
193    
194     int seed;
195     char minimizer_name[100];
196     int minimizer_maxiteration;
197     int minimizer_writefrq;
198     double minimizer_stepsize;
199     double minimizer_ftol;
200     double minimizer_gtol;
201     double minimizer_ls_tol;
202     int minimizer_ls_maxiteration;
203     int useSolidThermInt;
204     int useLiquidThermInt;
205     double thermodynamic_integration_lambda;
206     double thermodynamic_integration_k;
207     char forcefield_variant[100];
208    
209     //required arguments
210     short int have_force_field, have_n_components, have_target_temp;
211     short int have_target_pressure, have_ensemble, have_dt, have_run_time;
212    
213     // optional arguments
214     short int have_initial_config, have_final_config, have_n_mol;
215     short int have_density, have_box, have_box_x, have_box_y, have_box_z;
216     short int have_sample_time, have_status_time, have_rcut, have_dielectric;
217     short int have_tempSet, have_thermal_time, have_rsw, have_q_mass;
218     short int have_tau_thermostat, have_tau_barostat;
219     short int have_zcons_time, have_zConstraints, have_n_zConstraints;
220     short int have_zcons_tol, have_seed;
221     short int have_zcons_force_policy, have_reset_time;
222     short int have_zcons_gap, have_zcons_fixtime;
223     short int have_zcons_using_smd;
224     short int have_minimizer, have_minimizer_maxiteration;
225     short int have_minimizer_writefrq, have_minimizer_stepsize;
226     short int have_minimizer_ftol, have_minimizer_gtol;
227     short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration;
228     short int have_thermodynamic_integration_lambda;
229     short int have_thermodynamic_integration_k;
230     short int have_forcefield_variant;
231     };
232    
233     #endif