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root/group/trunk/OOPSE/libBASS/Globals.hpp
Revision: 1153
Committed: Tue May 11 04:21:52 2004 UTC (21 years, 2 months ago) by gezelter
File size: 8478 byte(s)
Log Message: 
BASS changes for adding CutoffGroups to molecules.  Also restructured
the plethora of cutoff radii into one cutoffRadius and one
switchingRadius.  Also removed the useMolecularCutoffs keyword

File Contents

# Content
1 #ifndef __GLOBALS_H__
2 #define __GLOBALS_H__
3
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:
20
21 Globals();
22 ~Globals();
23
24 int newComponent( event* the_event );
25 int componentAssign( 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 );
34
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 int getNzConstraints( void ) { return n_zConstraints; }
47 char* getInitialConfig( void ) { return initial_config; }
48 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 double getResetTime( void ) { return resetTime; }
58 double getThermalTime( void ) { return thermal_time; }
59 double getDielectric( void ) { return dielectric; }
60 double getRcut( void ) { return rcut; }
61 double getRsw( void ) { return rsw; }
62 int getTempSet( void ) { return tempSet; }
63 int getUseInitTime( void ) { return useInitTime; }
64 int getUseInitXSstate( void ) { return useInitXSstate; }
65 double getOrthoBoxTolerance(void) { return orthoBoxTolerance; }
66 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
85 short int haveInitialConfig( void ) { return have_initial_config; }
86 short int haveFinalConfig( void ) { return have_final_config; }
87 short int haveNMol( void ) { return have_n_mol; }
88 short int haveDensity( void ) { return have_density; }
89 short int haveBox( void ) { return have_box; }
90 short int haveBoxX( void ) { return have_box_x; }
91 short int haveBoxY( void ) { return have_box_y; }
92 short int haveBoxZ( void ) { return have_box_z; }
93 short int haveSampleTime( void ) { return have_sample_time; }
94 short int haveResetTime( void ) { return have_reset_time; }
95 short int haveStatusTime( void ) { return have_status_time; }
96 short int haveThermalTime( void ) { return have_thermal_time; }
97 short int haveRcut( void ) { return have_rcut; }
98 short int haveRsw( void ) { return have_rsw; }
99 short int haveDielectric( void ) { return have_dielectric; }
100 short int haveTempSet( void ) { return have_tempSet; }
101 short int haveTargetPressure( void ){ return have_target_pressure; }
102 short int haveQmass( void ) { return have_q_mass; }
103 short int haveTauThermostat( void ) { return have_tau_thermostat; }
104 short int haveTauBarostat( void ) { return have_tau_barostat; }
105 short int haveZconstraintTime(void) { return have_zcons_time; }
106 short int haveZconstraints( void ) { return have_zConstraints; }
107 short int haveZconsTol(void) { return have_zcons_tol; }
108 short int haveZconsForcePolicy(void){ return have_zcons_force_policy; }
109 short int haveZConsGap(void) { return have_zcons_gap; }
110 short int haveZConsFixTime(void) { return have_zcons_fixtime; }
111 short int haveZConsUsingSMD(void) { return have_zcons_using_smd; }
112 short int haveSeed(void) { return have_seed; }
113 short int haveMinimizer(void) { return have_minimizer; }
114 short int haveMinMaxIter(void) { return have_minimizer_maxiteration; }
115 short int haveMinWriteFrq(void) { return have_minimizer_writefrq; }
116 short int haveMinStepSize(void) { return have_minimizer_stepsize; }
117 short int haveMinFTol(void) { return have_minimizer_ftol; }
118 short int haveMinGTol(void) { return have_minimizer_gtol; }
119 short int haveMinLSTol(void) { return have_minimizer_ls_tol; }
120 short int haveMinLSMaxIter(void) { return have_minimizer_ls_maxiteration;}
121
122 /* other accessors */
123 Component** getComponents( void ) { return components; }
124 ZconStamp** getZconStamp( void ) { return zConstraints; }
125
126 private:
127
128 int hash_size;
129 int hash_shift;
130 int hash( char* text );
131 void addHash( char* text, int token );
132 LinkedCommand** command_table;
133
134 char* checkMe( void );
135
136 Component* current_component;
137 Component** components; // the array of components
138
139 ZconStamp* current_zConstraint;
140 ZconStamp** zConstraints; // the array of zConstraints
141
142 char force_field[100];
143 int n_components;
144 int n_zConstraints;
145 double target_temp;
146 double target_pressure;
147 char ensemble[100];
148 char mixingRule[100];
149 double dt;
150 double run_time;
151 char initial_config[120];
152 char final_config[120];
153 int n_mol;
154 double density;
155 double box;
156 double box_x, box_y, box_z;
157 double sample_time;
158 double status_time;
159 double resetTime;
160 double orthoBoxTolerance;
161 double thermal_time;
162 double rcut;
163 double rsw;
164 double dielectric;
165 int tempSet;
166 int useInitTime;
167 int useInitXSstate;
168 int usePBC;
169 int useRF;
170 double q_mass;
171 double tau_thermostat;
172 double tau_barostat;
173 double zcons_time;
174 double zcons_tol;
175 char zconsForcePolicy[100];
176 double zcons_gap;
177 double zcons_fixtime;
178 int zcons_using_smd;
179
180 int seed;
181 char minimizer_name[100];
182 int minimizer_maxiteration;
183 int minimizer_writefrq;
184 double minimizer_stepsize;
185 double minimizer_ftol;
186 double minimizer_gtol;
187 double minimizer_ls_tol;
188 int minimizer_ls_maxiteration;
189 //required arguments
190 short int have_force_field, have_n_components, have_target_temp;
191 short int have_target_pressure, have_ensemble, have_dt, have_run_time;
192
193 // optional arguments
194 short int have_initial_config, have_final_config, have_n_mol;
195 short int have_density, have_box, have_box_x, have_box_y, have_box_z;
196 short int have_sample_time, have_status_time, have_rcut, have_dielectric;
197 short int have_tempSet, have_thermal_time, have_rsw, have_q_mass;
198 short int have_tau_thermostat, have_tau_barostat;
199 short int have_zcons_time, have_zConstraints, have_n_zConstraints;
200 short int have_zcons_tol, have_seed;
201 short int have_zcons_force_policy, have_reset_time;
202 short int have_zcons_gap, have_zcons_fixtime;
203 short int have_zcons_using_smd;
204 short int have_minimizer, have_minimizer_maxiteration;
205 short int have_minimizer_writefrq, have_minimizer_stepsize;
206 short int have_minimizer_ftol, have_minimizer_gtol;
207 short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration;
208 };
209
210 #endif