1 |
gezelter |
828 |
#include <stdlib.h> |
2 |
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#include <stdio.h> |
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#include <string.h> |
4 |
mmeineke |
377 |
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5 |
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#include "Globals.hpp" |
6 |
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#include "simError.h" |
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#ifdef IS_MPI |
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#include "mpiBASS.h" |
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#endif // is_mpi |
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/* |
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* The following section lists all of the defined tokens for the |
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* gloabal assignment statements. All are prefixed with a G_ to avoid |
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* stepping on any previously defined enumerations. |
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* |
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* NOTE: tokens start at 1, 0 is a resrved token number |
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*/ |
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//required parameters |
20 |
gezelter |
957 |
#define G_FORCEFIELD 1 |
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#define G_NCOMPONENTS 2 |
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#define G_TARGETTEMP 3 |
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#define G_ENSEMBLE 4 |
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#define G_DT 5 |
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#define G_RUNTIME 6 |
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mmeineke |
377 |
|
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//optional parameters |
28 |
gezelter |
957 |
#define G_INITIALCONFIG 7 |
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#define G_FINALCONFIG 8 |
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#define G_NMOL 9 |
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#define G_DENSITY 10 |
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#define G_BOX 11 |
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#define G_BOXX 12 |
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#define G_BOXY 13 |
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#define G_BOXZ 14 |
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#define G_SAMPLETIME 15 |
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#define G_STATUSTIME 16 |
38 |
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#define G_ECR 17 |
39 |
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#define G_DIELECTRIC 18 |
40 |
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#define G_TEMPSET 19 |
41 |
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#define G_THERMALTIME 20 |
42 |
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#define G_USEPBC 21 |
43 |
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#define G_MIXINGRULE 22 |
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#define G_EST 23 |
45 |
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#define G_USERF 24 |
46 |
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#define G_TARGETPRESSURE 25 |
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#define G_TAUTHERMOSTAT 26 |
48 |
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#define G_TAUBAROSTAT 27 |
49 |
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#define G_ZCONSTIME 28 |
50 |
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#define G_NZCONSTRAINTS 29 |
51 |
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#define G_ZCONSTOL 30 |
52 |
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#define G_ZCONSFORCEPOLICY 31 |
53 |
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#define G_SEED 32 |
54 |
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#define G_RESETTIME 33 |
55 |
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#define G_USEINITTIME 34 |
56 |
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#define G_USEINIT_XS_STATE 35 |
57 |
mmeineke |
855 |
#define G_ORTHOBOXTOLERANCE 36 |
58 |
gezelter |
957 |
#define G_LJRCUT 37 |
59 |
tim |
1031 |
#define G_MINIMIZER 38 |
60 |
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#define G_MIN_MAXITER 39 |
61 |
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#define G_MIN_WRITEFRQ 40 |
62 |
tim |
1066 |
#define G_MIN_STEPSIZE 41 |
63 |
tim |
1031 |
#define G_MIN_FTOL 42 |
64 |
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#define G_MIN_GTOL 43 |
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#define G_MIN_LSTOL 44 |
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#define G_MIN_LSMAXITER 45 |
67 |
mmeineke |
377 |
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68 |
mmeineke |
855 |
|
69 |
mmeineke |
377 |
Globals::Globals(){ |
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int i; |
72 |
gezelter |
747 |
|
73 |
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hash_size = 23; |
74 |
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hash_shift = 4; |
75 |
mmeineke |
377 |
|
76 |
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components = NULL; |
77 |
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command_table = new LinkedCommand*[hash_size]; |
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for( i=0; i<hash_size; i++ ) command_table[i] = NULL; |
80 |
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81 |
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addHash( "forceField", G_FORCEFIELD ); |
82 |
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addHash( "nComponents", G_NCOMPONENTS ); |
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addHash( "targetTemp", G_TARGETTEMP ); |
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addHash( "ensemble", G_ENSEMBLE ); |
85 |
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86 |
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addHash( "dt", G_DT ); |
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addHash( "runTime", G_RUNTIME ); |
88 |
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addHash( "initialConfig", G_INITIALCONFIG ); |
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addHash( "finalConfig", G_FINALCONFIG ); |
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addHash( "nMol", G_NMOL ); |
92 |
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addHash( "density", G_DENSITY ); |
93 |
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addHash( "box", G_BOX ); |
94 |
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addHash( "boxX", G_BOXX ); |
95 |
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addHash( "boxY", G_BOXY ); |
96 |
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addHash( "boxZ", G_BOXZ ); |
97 |
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addHash( "sampleTime", G_SAMPLETIME ); |
98 |
mmeineke |
745 |
addHash( "resetTime", G_RESETTIME ); |
99 |
mmeineke |
377 |
addHash( "statusTime", G_STATUSTIME ); |
100 |
gezelter |
394 |
addHash( "electrostaticCutoffRadius", G_ECR ); |
101 |
mmeineke |
377 |
addHash( "dielectric", G_DIELECTRIC ); |
102 |
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addHash( "tempSet", G_TEMPSET ); |
103 |
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addHash( "thermalTime", G_THERMALTIME ); |
104 |
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addHash( "mixingRule", G_MIXINGRULE); |
105 |
gezelter |
394 |
addHash( "usePeriodicBoundaryConditions", G_USEPBC); |
106 |
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addHash( "electrostaticSkinThickness", G_EST ); |
107 |
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addHash( "useReactionField", G_USERF ); |
108 |
gezelter |
465 |
addHash( "targetPressure", G_TARGETPRESSURE); |
109 |
gezelter |
481 |
addHash( "tauThermostat", G_TAUTHERMOSTAT); |
110 |
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addHash( "tauBarostat", G_TAUBAROSTAT); |
111 |
mmeineke |
675 |
addHash( "zconsTime", G_ZCONSTIME); |
112 |
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addHash( "nZconstraints", G_NZCONSTRAINTS); |
113 |
mmeineke |
745 |
addHash( "zconsTol", G_ZCONSTOL); |
114 |
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addHash( "zconsForcePolicy", G_ZCONSFORCEPOLICY); |
115 |
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addHash( "seed", G_SEED); |
116 |
mmeineke |
855 |
addHash( "useInitialTime", G_USEINITTIME); |
117 |
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addHash( "useInitialExtendedSystemState", G_USEINIT_XS_STATE); |
118 |
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addHash( "orthoBoxTolerance", G_ORTHOBOXTOLERANCE); |
119 |
gezelter |
957 |
addHash( "LJrcut", G_LJRCUT); |
120 |
tim |
1031 |
addHash( "minimizer", G_MINIMIZER); |
121 |
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addHash( "minMaxIter", G_MIN_MAXITER); |
122 |
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addHash( "minWriteFrq", G_MIN_WRITEFRQ); |
123 |
tim |
1066 |
addHash( "minStepSize", G_MIN_STEPSIZE); |
124 |
tim |
1031 |
addHash( "minFTol", G_MIN_FTOL); |
125 |
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addHash( "minGTol", G_MIN_GTOL); |
126 |
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addHash( "minLSTol", G_MIN_LSTOL); |
127 |
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addHash( "minLSMaxIter", G_MIN_LSMAXITER); |
128 |
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129 |
mmeineke |
377 |
|
130 |
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strcpy( mixingRule,"standard"); //default mixing rules to standard. |
131 |
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usePBC = 1; //default periodic boundry conditions to on |
132 |
gezelter |
394 |
useRF = 0; |
133 |
mmeineke |
811 |
useInitTime = 1; // default to pull init time from the init file |
134 |
mmeineke |
855 |
useInitXSstate = 1; // default to pull the extended state from the init file |
135 |
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orthoBoxTolerance = 1E-6; |
136 |
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137 |
mmeineke |
377 |
have_force_field = 0; |
138 |
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have_n_components = 0; |
139 |
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have_target_temp = 0; |
140 |
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have_ensemble = 0; |
141 |
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have_dt = 0; |
142 |
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have_run_time = 0; |
143 |
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144 |
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have_initial_config = 0; |
145 |
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have_final_config = 0; |
146 |
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have_n_mol = 0; |
147 |
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have_density = 0; |
148 |
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have_box = 0; |
149 |
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have_box_x = 0; |
150 |
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have_box_y = 0; |
151 |
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have_box_y = 0; |
152 |
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have_box_z = 0; |
153 |
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have_sample_time = 0; |
154 |
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have_status_time = 0; |
155 |
mmeineke |
745 |
have_reset_time = 0; |
156 |
mmeineke |
377 |
have_thermal_time = 0; |
157 |
gezelter |
394 |
have_ecr = 0; |
158 |
mmeineke |
377 |
have_dielectric = 0; |
159 |
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have_tempSet = 0; |
160 |
gezelter |
394 |
have_est = 0; |
161 |
gezelter |
465 |
have_target_pressure =0; |
162 |
gezelter |
474 |
have_q_mass = 0; |
163 |
gezelter |
481 |
have_tau_thermostat = 0; |
164 |
mmeineke |
675 |
have_tau_barostat = 0; |
165 |
tim |
682 |
have_zcons_time = 0; |
166 |
mmeineke |
675 |
have_n_zConstraints = 0; |
167 |
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have_zConstraints = 0; |
168 |
tim |
682 |
have_zcons_tol = 0; |
169 |
tim |
704 |
have_seed = 0; |
170 |
gezelter |
957 |
have_ljrcut = 0; |
171 |
mmeineke |
377 |
|
172 |
tim |
689 |
} |
173 |
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174 |
mmeineke |
377 |
Globals::~Globals(){ |
175 |
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int i; |
176 |
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177 |
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for( i=0; i<hash_size; i++ ){ |
178 |
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if( command_table[i] != NULL ) delete command_table[i]; |
179 |
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} |
180 |
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delete[] command_table; |
181 |
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182 |
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if( components != NULL ){ |
183 |
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for( i=0; i<n_components; i++ ) delete components[i]; |
184 |
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delete[] components; |
185 |
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} |
186 |
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} |
187 |
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188 |
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int Globals::newComponent( event* the_event ){ |
189 |
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190 |
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current_component = new Component; |
191 |
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int index = the_event->evt.blk_index; |
192 |
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char err[200]; |
193 |
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194 |
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if( have_n_components && index < n_components ) |
195 |
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components[index] = current_component; |
196 |
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else{ |
197 |
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if( have_n_components ){ |
198 |
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sprintf( err, "Globals error, %d out of nComponents range", |
199 |
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index ); |
200 |
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the_event->err_msg = strdup( err ); |
201 |
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return 0; |
202 |
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} |
203 |
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else{ |
204 |
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the_event->err_msg = strdup("Globals error, nComponents not given before" |
205 |
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"first component declaration." ); |
206 |
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return 0; |
207 |
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} |
208 |
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} |
209 |
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210 |
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return 1; |
211 |
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} |
212 |
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213 |
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214 |
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215 |
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int Globals::componentAssign( event* the_event ){ |
216 |
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217 |
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switch( the_event->evt.asmt.asmt_type ){ |
218 |
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219 |
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case STRING: |
220 |
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return current_component->assignString( the_event->evt.asmt.lhs, |
221 |
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the_event->evt.asmt.rhs.sval, |
222 |
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&(the_event->err_msg)); |
223 |
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break; |
224 |
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225 |
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case DOUBLE: |
226 |
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return current_component->assignDouble( the_event->evt.asmt.lhs, |
227 |
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the_event->evt.asmt.rhs.dval, |
228 |
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&(the_event->err_msg)); |
229 |
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break; |
230 |
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231 |
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case INT: |
232 |
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return current_component->assignInt( the_event->evt.asmt.lhs, |
233 |
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the_event->evt.asmt.rhs.ival, |
234 |
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&(the_event->err_msg)); |
235 |
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break; |
236 |
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237 |
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default: |
238 |
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the_event->err_msg = strdup( "Globals error. Invalid component" |
239 |
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" assignment type" ); |
240 |
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return 0; |
241 |
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break; |
242 |
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} |
243 |
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return 0; |
244 |
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} |
245 |
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|
246 |
mmeineke |
675 |
int Globals::componentEnd( event* the_event ){ |
247 |
mmeineke |
377 |
|
248 |
mmeineke |
675 |
the_event->err_msg = current_component->checkMe(); |
249 |
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if( the_event->err_msg != NULL ) return 0; |
250 |
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251 |
mmeineke |
377 |
return 1; |
252 |
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} |
253 |
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|
254 |
mmeineke |
675 |
int Globals::newZconstraint( event* the_event ){ |
255 |
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256 |
mmeineke |
377 |
|
257 |
mmeineke |
675 |
int index = the_event->evt.blk_index; |
258 |
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char err[200]; |
259 |
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current_zConstraint = new ZconStamp( index ); |
260 |
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261 |
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have_zConstraints = 1; |
262 |
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263 |
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if( have_n_zConstraints && index < n_zConstraints ) |
264 |
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zConstraints[index] = current_zConstraint; |
265 |
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else{ |
266 |
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if( have_n_zConstraints ){ |
267 |
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sprintf( err, "Globals error, %d out of nZconstraints range", |
268 |
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index ); |
269 |
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the_event->err_msg = strdup( err ); |
270 |
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return 0; |
271 |
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} |
272 |
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else{ |
273 |
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the_event->err_msg = strdup("Globals error, nZconstraints" |
274 |
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" not given before" |
275 |
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" first zConstraint declaration." ); |
276 |
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return 0; |
277 |
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} |
278 |
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} |
279 |
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280 |
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return 1; |
281 |
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} |
282 |
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283 |
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284 |
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285 |
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int Globals::zConstraintAssign( event* the_event ){ |
286 |
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287 |
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switch( the_event->evt.asmt.asmt_type ){ |
288 |
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289 |
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case STRING: |
290 |
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return current_zConstraint->assignString( the_event->evt.asmt.lhs, |
291 |
tim |
689 |
the_event->evt.asmt.rhs.sval, |
292 |
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&(the_event->err_msg)); |
293 |
mmeineke |
675 |
break; |
294 |
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|
295 |
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case DOUBLE: |
296 |
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return current_zConstraint->assignDouble( the_event->evt.asmt.lhs, |
297 |
tim |
689 |
the_event->evt.asmt.rhs.dval, |
298 |
|
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&(the_event->err_msg)); |
299 |
mmeineke |
675 |
break; |
300 |
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|
301 |
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case INT: |
302 |
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return current_zConstraint->assignInt( the_event->evt.asmt.lhs, |
303 |
tim |
689 |
the_event->evt.asmt.rhs.ival, |
304 |
|
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&(the_event->err_msg)); |
305 |
mmeineke |
675 |
break; |
306 |
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|
307 |
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default: |
308 |
|
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the_event->err_msg = strdup( "Globals error. Invalid zConstraint" |
309 |
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" assignment type" ); |
310 |
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return 0; |
311 |
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break; |
312 |
|
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} |
313 |
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return 0; |
314 |
|
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} |
315 |
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|
316 |
|
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int Globals::zConstraintEnd( event* the_event ){ |
317 |
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|
318 |
|
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the_event->err_msg = current_zConstraint->checkMe(); |
319 |
mmeineke |
377 |
if( the_event->err_msg != NULL ) return 0; |
320 |
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|
321 |
|
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return 1; |
322 |
|
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} |
323 |
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|
324 |
|
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int Globals::globalAssign( event* the_event ){ |
325 |
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|
326 |
|
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int key; |
327 |
|
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int token; |
328 |
|
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interface_assign_type the_type = the_event->evt.asmt.asmt_type; |
329 |
|
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char* lhs = the_event->evt.asmt.lhs; |
330 |
|
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char err[300]; |
331 |
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|
332 |
|
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token = 0; |
333 |
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key = hash( lhs ); |
334 |
|
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if( command_table[key] != NULL ) token = command_table[key]->match( lhs ); |
335 |
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|
336 |
|
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if( token ){ |
337 |
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|
338 |
|
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switch( token ){ |
339 |
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|
340 |
|
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case G_FORCEFIELD: |
341 |
|
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if( the_type == STRING ){ |
342 |
|
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strcpy( force_field, the_event->evt.asmt.rhs.sval ); |
343 |
|
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have_force_field = 1; |
344 |
|
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return 1; |
345 |
|
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} |
346 |
|
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|
347 |
|
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the_event->err_msg = |
348 |
|
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strdup( "Global error. forceField was not a string assignment.\n" ); |
349 |
|
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return 0; |
350 |
|
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break; |
351 |
|
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|
352 |
|
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case G_NCOMPONENTS: |
353 |
|
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if( the_type == STRING ){ |
354 |
|
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the_event->err_msg = |
355 |
|
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strdup("Global error. nComponents is not a double or an int.\n" ); |
356 |
|
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return 0; |
357 |
|
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} |
358 |
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|
359 |
|
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else if( the_type == DOUBLE ){ |
360 |
|
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n_components = (int)the_event->evt.asmt.rhs.dval; |
361 |
|
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components = new Component*[n_components]; |
362 |
|
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have_n_components = 1; |
363 |
|
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return 1; |
364 |
|
|
} |
365 |
|
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|
366 |
|
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else{ |
367 |
|
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n_components = the_event->evt.asmt.rhs.ival; |
368 |
|
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components = new Component*[n_components]; |
369 |
|
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have_n_components = 1; |
370 |
|
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return 1; |
371 |
|
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} |
372 |
|
|
break; |
373 |
mmeineke |
675 |
|
374 |
|
|
case G_NZCONSTRAINTS: |
375 |
|
|
if( the_type == STRING ){ |
376 |
|
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the_event->err_msg = |
377 |
|
|
strdup("Global error. nZconstraints is not a double or an int.\n" ); |
378 |
|
|
return 0; |
379 |
|
|
} |
380 |
mmeineke |
377 |
|
381 |
mmeineke |
675 |
else if( the_type == DOUBLE ){ |
382 |
|
|
n_zConstraints = (int)the_event->evt.asmt.rhs.dval; |
383 |
|
|
zConstraints = new ZconStamp*[n_zConstraints]; |
384 |
|
|
have_n_zConstraints = 1; |
385 |
|
|
return 1; |
386 |
|
|
} |
387 |
|
|
|
388 |
|
|
else{ |
389 |
|
|
n_zConstraints = the_event->evt.asmt.rhs.ival; |
390 |
|
|
zConstraints = new ZconStamp*[n_zConstraints]; |
391 |
|
|
have_n_zConstraints = 1; |
392 |
|
|
return 1; |
393 |
|
|
} |
394 |
|
|
break; |
395 |
|
|
|
396 |
mmeineke |
377 |
case G_TARGETTEMP: |
397 |
|
|
switch( the_type ){ |
398 |
|
|
|
399 |
|
|
case STRING: |
400 |
|
|
the_event->err_msg = |
401 |
|
|
strdup( "Global error. targetTemp is not a double or int.\n" ); |
402 |
|
|
return 0; |
403 |
|
|
break; |
404 |
|
|
|
405 |
|
|
case DOUBLE: |
406 |
|
|
target_temp = the_event->evt.asmt.rhs.dval; |
407 |
|
|
have_target_temp = 1; |
408 |
|
|
return 1; |
409 |
|
|
break; |
410 |
|
|
|
411 |
|
|
case INT: |
412 |
|
|
target_temp = (double)the_event->evt.asmt.rhs.ival; |
413 |
|
|
have_target_temp = 1; |
414 |
|
|
return 1; |
415 |
|
|
break; |
416 |
|
|
|
417 |
|
|
default: |
418 |
|
|
the_event->err_msg = |
419 |
|
|
strdup( "Global error. targetTemp unrecognized.\n" ); |
420 |
|
|
return 0; |
421 |
|
|
break; |
422 |
|
|
} |
423 |
|
|
break; |
424 |
mmeineke |
855 |
|
425 |
|
|
case G_ORTHOBOXTOLERANCE: |
426 |
|
|
switch( the_type ){ |
427 |
|
|
|
428 |
|
|
case STRING: |
429 |
|
|
the_event->err_msg = |
430 |
|
|
strdup( "Global error. orthoBoxTolerance is not a double or int.\n" ); |
431 |
|
|
return 0; |
432 |
|
|
break; |
433 |
|
|
|
434 |
|
|
case DOUBLE: |
435 |
|
|
orthoBoxTolerance = the_event->evt.asmt.rhs.dval; |
436 |
|
|
have_target_temp = 1; |
437 |
|
|
return 1; |
438 |
|
|
break; |
439 |
|
|
|
440 |
|
|
case INT: |
441 |
|
|
orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival; |
442 |
|
|
have_target_temp = 1; |
443 |
|
|
return 1; |
444 |
|
|
break; |
445 |
|
|
|
446 |
|
|
default: |
447 |
|
|
the_event->err_msg = |
448 |
|
|
strdup( "Global error.orthoBoxTolerance unrecognized.\n" ); |
449 |
|
|
return 0; |
450 |
|
|
break; |
451 |
|
|
} |
452 |
|
|
break; |
453 |
mmeineke |
377 |
|
454 |
|
|
case G_ENSEMBLE: |
455 |
|
|
if( the_type == STRING ){ |
456 |
|
|
strcpy( ensemble, the_event->evt.asmt.rhs.sval ); |
457 |
|
|
have_ensemble = 1; |
458 |
|
|
return 1; |
459 |
|
|
} |
460 |
|
|
|
461 |
|
|
the_event->err_msg = |
462 |
|
|
strdup( "Global error. ensemble was not assigned to a string\n" ); |
463 |
|
|
return 0; |
464 |
|
|
break; |
465 |
|
|
|
466 |
|
|
case G_MIXINGRULE: |
467 |
|
|
if( the_type == STRING ){ |
468 |
|
|
strcpy( mixingRule, the_event->evt.asmt.rhs.sval ); |
469 |
|
|
return 1; |
470 |
|
|
} |
471 |
|
|
|
472 |
|
|
the_event->err_msg = |
473 |
|
|
strdup( "Global error. mixing rule was not assigned to a string\n" ); |
474 |
|
|
return 0; |
475 |
|
|
break; |
476 |
|
|
|
477 |
|
|
case G_DT: |
478 |
|
|
switch( the_type ){ |
479 |
|
|
|
480 |
|
|
case STRING: |
481 |
|
|
the_event->err_msg = |
482 |
|
|
strdup( "Global error. dt is not a double or int.\n" ); |
483 |
|
|
return 0; |
484 |
|
|
break; |
485 |
|
|
|
486 |
|
|
case DOUBLE: |
487 |
|
|
dt = the_event->evt.asmt.rhs.dval; |
488 |
|
|
have_dt = 1; |
489 |
|
|
return 1; |
490 |
|
|
break; |
491 |
|
|
|
492 |
|
|
case INT: |
493 |
|
|
dt = (double)the_event->evt.asmt.rhs.ival; |
494 |
|
|
have_dt = 1; |
495 |
|
|
return 1; |
496 |
|
|
break; |
497 |
|
|
|
498 |
|
|
default: |
499 |
|
|
the_event->err_msg = |
500 |
|
|
strdup( "Global error. dt unrecognized.\n" ); |
501 |
|
|
return 0; |
502 |
|
|
break; |
503 |
|
|
} |
504 |
|
|
break; |
505 |
|
|
|
506 |
|
|
case G_RUNTIME: |
507 |
|
|
switch( the_type ){ |
508 |
|
|
|
509 |
|
|
case STRING: |
510 |
|
|
the_event->err_msg = |
511 |
|
|
strdup( "Global error. runTime is not a double or int.\n" ); |
512 |
|
|
return 0; |
513 |
|
|
break; |
514 |
|
|
|
515 |
|
|
case DOUBLE: |
516 |
|
|
run_time = the_event->evt.asmt.rhs.dval; |
517 |
|
|
have_run_time = 1; |
518 |
|
|
return 1; |
519 |
|
|
break; |
520 |
|
|
|
521 |
|
|
case INT: |
522 |
|
|
run_time = (double)the_event->evt.asmt.rhs.ival; |
523 |
|
|
have_run_time = 1; |
524 |
|
|
return 1; |
525 |
|
|
break; |
526 |
|
|
|
527 |
|
|
default: |
528 |
|
|
the_event->err_msg = |
529 |
|
|
strdup( "Global error. runTime unrecognized.\n" ); |
530 |
|
|
return 0; |
531 |
|
|
break; |
532 |
|
|
} |
533 |
|
|
break; |
534 |
|
|
|
535 |
|
|
case G_INITIALCONFIG: |
536 |
|
|
if( the_type == STRING ){ |
537 |
|
|
strcpy( initial_config, the_event->evt.asmt.rhs.sval ); |
538 |
|
|
have_initial_config = 1; |
539 |
|
|
return 1; |
540 |
|
|
} |
541 |
|
|
|
542 |
|
|
the_event->err_msg = |
543 |
|
|
strdup( "Global error. initialConfig was not a string assignment.\n" ); |
544 |
|
|
return 0; |
545 |
|
|
break; |
546 |
|
|
|
547 |
|
|
case G_FINALCONFIG: |
548 |
|
|
if( the_type == STRING ){ |
549 |
|
|
strcpy( final_config, the_event->evt.asmt.rhs.sval ); |
550 |
|
|
have_final_config = 1; |
551 |
|
|
return 1; |
552 |
|
|
} |
553 |
|
|
|
554 |
|
|
the_event->err_msg = |
555 |
|
|
strdup( "Global error. finalConfig was not a string assignment.\n" ); |
556 |
|
|
return 0; |
557 |
|
|
break; |
558 |
|
|
|
559 |
|
|
case G_NMOL: |
560 |
|
|
switch( the_type ){ |
561 |
|
|
|
562 |
|
|
case STRING: |
563 |
|
|
the_event->err_msg = |
564 |
|
|
strdup( "Global error. nMol is not a double or int.\n" ); |
565 |
|
|
return 0; |
566 |
|
|
break; |
567 |
|
|
|
568 |
|
|
case DOUBLE: |
569 |
|
|
n_mol = (int)the_event->evt.asmt.rhs.dval; |
570 |
|
|
have_n_mol = 1; |
571 |
|
|
return 1; |
572 |
|
|
break; |
573 |
|
|
|
574 |
|
|
case INT: |
575 |
|
|
n_mol = the_event->evt.asmt.rhs.ival; |
576 |
|
|
have_n_mol = 1; |
577 |
|
|
return 1; |
578 |
|
|
break; |
579 |
|
|
|
580 |
|
|
default: |
581 |
|
|
the_event->err_msg = |
582 |
|
|
strdup( "Global error. nMol unrecognized.\n" ); |
583 |
|
|
return 0; |
584 |
|
|
break; |
585 |
|
|
} |
586 |
|
|
break; |
587 |
|
|
|
588 |
|
|
case G_DENSITY: |
589 |
|
|
switch( the_type ){ |
590 |
|
|
|
591 |
|
|
case STRING: |
592 |
|
|
the_event->err_msg = |
593 |
|
|
strdup( "Global error. density is not a double or int.\n" ); |
594 |
|
|
return 0; |
595 |
|
|
break; |
596 |
|
|
|
597 |
|
|
case DOUBLE: |
598 |
|
|
density = the_event->evt.asmt.rhs.dval; |
599 |
|
|
have_density = 1; |
600 |
|
|
return 1; |
601 |
|
|
break; |
602 |
|
|
|
603 |
|
|
case INT: |
604 |
|
|
density = (double)the_event->evt.asmt.rhs.ival; |
605 |
|
|
have_density = 1; |
606 |
|
|
return 1; |
607 |
|
|
break; |
608 |
|
|
|
609 |
|
|
default: |
610 |
|
|
the_event->err_msg = |
611 |
|
|
strdup( "Global error. density unrecognized.\n" ); |
612 |
|
|
return 0; |
613 |
|
|
break; |
614 |
|
|
} |
615 |
|
|
break; |
616 |
|
|
|
617 |
|
|
case G_BOX: |
618 |
|
|
switch( the_type ){ |
619 |
|
|
|
620 |
|
|
case STRING: |
621 |
|
|
the_event->err_msg = |
622 |
|
|
strdup( "Global error. box is not a double or int.\n" ); |
623 |
|
|
return 0; |
624 |
|
|
break; |
625 |
|
|
|
626 |
|
|
case DOUBLE: |
627 |
|
|
box = the_event->evt.asmt.rhs.dval; |
628 |
|
|
have_box = 1; |
629 |
|
|
return 1; |
630 |
|
|
break; |
631 |
|
|
|
632 |
|
|
case INT: |
633 |
|
|
box = (double)the_event->evt.asmt.rhs.ival; |
634 |
|
|
have_box = 1; |
635 |
|
|
return 1; |
636 |
|
|
break; |
637 |
|
|
|
638 |
|
|
default: |
639 |
|
|
the_event->err_msg = |
640 |
|
|
strdup( "Global error. box unrecognized.\n" ); |
641 |
|
|
return 0; |
642 |
|
|
break; |
643 |
|
|
} |
644 |
|
|
break; |
645 |
|
|
|
646 |
|
|
case G_BOXX: |
647 |
|
|
switch( the_type ){ |
648 |
|
|
|
649 |
|
|
case STRING: |
650 |
|
|
the_event->err_msg = |
651 |
|
|
strdup( "Global error. boxX is not a double or int.\n" ); |
652 |
|
|
return 0; |
653 |
|
|
break; |
654 |
|
|
|
655 |
|
|
case DOUBLE: |
656 |
|
|
box_x = the_event->evt.asmt.rhs.dval; |
657 |
|
|
have_box_x = 1; |
658 |
|
|
return 1; |
659 |
|
|
break; |
660 |
|
|
|
661 |
|
|
case INT: |
662 |
|
|
box_x = (double)the_event->evt.asmt.rhs.ival; |
663 |
|
|
have_box_x = 1; |
664 |
|
|
return 1; |
665 |
|
|
break; |
666 |
|
|
|
667 |
|
|
default: |
668 |
|
|
the_event->err_msg = |
669 |
|
|
strdup( "Global error. boxX unrecognized.\n" ); |
670 |
|
|
return 0; |
671 |
|
|
break; |
672 |
|
|
} |
673 |
|
|
break; |
674 |
|
|
|
675 |
|
|
case G_BOXY: |
676 |
|
|
switch( the_type ){ |
677 |
|
|
|
678 |
|
|
case STRING: |
679 |
|
|
the_event->err_msg = |
680 |
|
|
strdup( "Global error. boxY is not a double or int.\n" ); |
681 |
|
|
return 0; |
682 |
|
|
break; |
683 |
|
|
|
684 |
|
|
case DOUBLE: |
685 |
|
|
box_y = the_event->evt.asmt.rhs.dval; |
686 |
|
|
have_box_y = 1; |
687 |
|
|
return 1; |
688 |
|
|
break; |
689 |
|
|
|
690 |
|
|
case INT: |
691 |
|
|
box_y = (double)the_event->evt.asmt.rhs.ival; |
692 |
|
|
have_box_y = 1; |
693 |
|
|
return 1; |
694 |
|
|
break; |
695 |
|
|
|
696 |
|
|
default: |
697 |
|
|
the_event->err_msg = |
698 |
|
|
strdup( "Global error. boxY unrecognized.\n" ); |
699 |
|
|
return 0; |
700 |
|
|
break; |
701 |
|
|
} |
702 |
|
|
break; |
703 |
|
|
|
704 |
|
|
case G_BOXZ: |
705 |
|
|
switch( the_type ){ |
706 |
|
|
|
707 |
|
|
case STRING: |
708 |
|
|
the_event->err_msg = |
709 |
|
|
strdup( "Global error. boxZ is not a double or int.\n" ); |
710 |
|
|
return 0; |
711 |
|
|
break; |
712 |
|
|
|
713 |
|
|
case DOUBLE: |
714 |
|
|
box_z = the_event->evt.asmt.rhs.dval; |
715 |
|
|
have_box_z = 1; |
716 |
|
|
return 1; |
717 |
|
|
break; |
718 |
|
|
|
719 |
|
|
case INT: |
720 |
|
|
box_z = (double)the_event->evt.asmt.rhs.ival; |
721 |
|
|
have_box_z = 1; |
722 |
|
|
return 1; |
723 |
|
|
break; |
724 |
|
|
|
725 |
|
|
default: |
726 |
|
|
the_event->err_msg = |
727 |
|
|
strdup( "Global error. boxZ unrecognized.\n" ); |
728 |
|
|
return 0; |
729 |
|
|
break; |
730 |
|
|
} |
731 |
|
|
break; |
732 |
|
|
|
733 |
|
|
case G_SAMPLETIME: |
734 |
|
|
switch( the_type ){ |
735 |
|
|
|
736 |
|
|
case STRING: |
737 |
|
|
the_event->err_msg = |
738 |
|
|
strdup( "Global error. sampleTime is not a double or int.\n" ); |
739 |
|
|
return 0; |
740 |
|
|
break; |
741 |
|
|
|
742 |
|
|
case DOUBLE: |
743 |
|
|
sample_time = the_event->evt.asmt.rhs.dval; |
744 |
|
|
have_sample_time = 1; |
745 |
|
|
return 1; |
746 |
|
|
break; |
747 |
|
|
|
748 |
|
|
case INT: |
749 |
|
|
sample_time = (double)the_event->evt.asmt.rhs.ival; |
750 |
|
|
have_sample_time = 1; |
751 |
|
|
return 1; |
752 |
|
|
break; |
753 |
|
|
|
754 |
|
|
default: |
755 |
|
|
the_event->err_msg = |
756 |
|
|
strdup( "Global error. sampleTime unrecognized.\n" ); |
757 |
|
|
return 0; |
758 |
|
|
break; |
759 |
|
|
} |
760 |
|
|
break; |
761 |
|
|
|
762 |
|
|
case G_STATUSTIME: |
763 |
|
|
switch( the_type ){ |
764 |
|
|
|
765 |
|
|
case STRING: |
766 |
|
|
the_event->err_msg = |
767 |
|
|
strdup( "Global error. statusTime is not a double or int.\n" ); |
768 |
|
|
return 0; |
769 |
|
|
break; |
770 |
|
|
|
771 |
|
|
case DOUBLE: |
772 |
|
|
status_time = the_event->evt.asmt.rhs.dval; |
773 |
|
|
have_status_time = 1; |
774 |
|
|
return 1; |
775 |
|
|
break; |
776 |
|
|
|
777 |
|
|
case INT: |
778 |
|
|
status_time = (double)the_event->evt.asmt.rhs.ival; |
779 |
|
|
have_status_time = 1; |
780 |
|
|
return 1; |
781 |
|
|
break; |
782 |
|
|
|
783 |
|
|
default: |
784 |
|
|
the_event->err_msg = |
785 |
|
|
strdup( "Global error. statusTime unrecognized.\n" ); |
786 |
|
|
return 0; |
787 |
|
|
break; |
788 |
|
|
} |
789 |
|
|
break; |
790 |
|
|
|
791 |
mmeineke |
745 |
case G_RESETTIME: |
792 |
|
|
switch( the_type ){ |
793 |
|
|
|
794 |
|
|
case STRING: |
795 |
|
|
the_event->err_msg = |
796 |
|
|
strdup( "Global error. resetTime is not a double or int.\n" ); |
797 |
|
|
return 0; |
798 |
|
|
break; |
799 |
|
|
|
800 |
|
|
case DOUBLE: |
801 |
|
|
resetTime = the_event->evt.asmt.rhs.dval; |
802 |
|
|
have_reset_time = 1; |
803 |
|
|
return 1; |
804 |
|
|
break; |
805 |
|
|
|
806 |
|
|
case INT: |
807 |
|
|
resetTime = (double)the_event->evt.asmt.rhs.ival; |
808 |
|
|
have_reset_time = 1; |
809 |
|
|
return 1; |
810 |
|
|
break; |
811 |
|
|
|
812 |
|
|
default: |
813 |
|
|
the_event->err_msg = |
814 |
|
|
strdup( "Global error. resetTime unrecognized.\n" ); |
815 |
|
|
return 0; |
816 |
|
|
break; |
817 |
|
|
} |
818 |
|
|
break; |
819 |
|
|
|
820 |
tim |
689 |
case G_THERMALTIME: |
821 |
mmeineke |
377 |
switch( the_type ){ |
822 |
|
|
|
823 |
|
|
case STRING: |
824 |
|
|
the_event->err_msg = |
825 |
|
|
strdup( "Global error. thermalTime is not a double or int.\n" ); |
826 |
|
|
return 0; |
827 |
|
|
break; |
828 |
|
|
|
829 |
|
|
case DOUBLE: |
830 |
|
|
thermal_time = the_event->evt.asmt.rhs.dval; |
831 |
|
|
have_thermal_time = 1; |
832 |
|
|
return 1; |
833 |
|
|
break; |
834 |
|
|
|
835 |
|
|
case INT: |
836 |
|
|
thermal_time = (double)the_event->evt.asmt.rhs.ival; |
837 |
|
|
have_thermal_time = 1; |
838 |
|
|
return 1; |
839 |
|
|
break; |
840 |
|
|
|
841 |
|
|
default: |
842 |
|
|
the_event->err_msg = |
843 |
|
|
strdup( "Global error. thermalTime unrecognized.\n" ); |
844 |
|
|
return 0; |
845 |
|
|
break; |
846 |
|
|
} |
847 |
|
|
break; |
848 |
gezelter |
957 |
|
849 |
|
|
case G_LJRCUT: |
850 |
|
|
switch( the_type ){ |
851 |
|
|
|
852 |
|
|
case STRING: |
853 |
|
|
the_event->err_msg = |
854 |
|
|
strdup( "Global error. LJrcut is not a double or int.\n" ); |
855 |
|
|
return 0; |
856 |
|
|
break; |
857 |
|
|
|
858 |
|
|
case DOUBLE: |
859 |
|
|
LJrcut = the_event->evt.asmt.rhs.dval; |
860 |
|
|
have_ljrcut = 1; |
861 |
|
|
return 1; |
862 |
|
|
break; |
863 |
|
|
|
864 |
|
|
case INT: |
865 |
|
|
LJrcut = (double)the_event->evt.asmt.rhs.ival; |
866 |
|
|
have_ljrcut = 1; |
867 |
|
|
return 1; |
868 |
|
|
break; |
869 |
|
|
|
870 |
|
|
default: |
871 |
|
|
the_event->err_msg = |
872 |
|
|
strdup( "Global error. LJrcut unrecognized.\n" ); |
873 |
|
|
return 0; |
874 |
|
|
break; |
875 |
|
|
} |
876 |
|
|
break; |
877 |
mmeineke |
377 |
|
878 |
gezelter |
394 |
case G_ECR: |
879 |
mmeineke |
377 |
switch( the_type ){ |
880 |
|
|
|
881 |
|
|
case STRING: |
882 |
|
|
the_event->err_msg = |
883 |
gezelter |
394 |
strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" ); |
884 |
mmeineke |
377 |
return 0; |
885 |
|
|
break; |
886 |
|
|
|
887 |
|
|
case DOUBLE: |
888 |
gezelter |
394 |
ecr = the_event->evt.asmt.rhs.dval; |
889 |
|
|
have_ecr = 1; |
890 |
mmeineke |
377 |
return 1; |
891 |
|
|
break; |
892 |
|
|
|
893 |
|
|
case INT: |
894 |
gezelter |
394 |
ecr = (double)the_event->evt.asmt.rhs.ival; |
895 |
|
|
have_ecr = 1; |
896 |
mmeineke |
377 |
return 1; |
897 |
|
|
break; |
898 |
|
|
|
899 |
|
|
default: |
900 |
|
|
the_event->err_msg = |
901 |
gezelter |
394 |
strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" ); |
902 |
mmeineke |
377 |
return 0; |
903 |
|
|
break; |
904 |
|
|
} |
905 |
|
|
break; |
906 |
gezelter |
394 |
|
907 |
|
|
case G_EST: |
908 |
|
|
switch( the_type ){ |
909 |
|
|
|
910 |
|
|
case STRING: |
911 |
|
|
the_event->err_msg = |
912 |
|
|
strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" ); |
913 |
|
|
return 0; |
914 |
|
|
break; |
915 |
|
|
|
916 |
|
|
case DOUBLE: |
917 |
|
|
est = the_event->evt.asmt.rhs.dval; |
918 |
|
|
have_est = 1; |
919 |
|
|
return 1; |
920 |
|
|
break; |
921 |
|
|
|
922 |
|
|
case INT: |
923 |
|
|
est = (double)the_event->evt.asmt.rhs.ival; |
924 |
|
|
have_est = 1; |
925 |
|
|
return 1; |
926 |
|
|
break; |
927 |
|
|
|
928 |
|
|
default: |
929 |
|
|
the_event->err_msg = |
930 |
|
|
strdup( "Global error. electrostaticSkinThickness unrecognized.\n" ); |
931 |
|
|
return 0; |
932 |
|
|
break; |
933 |
|
|
} |
934 |
|
|
break; |
935 |
mmeineke |
377 |
|
936 |
|
|
case G_DIELECTRIC: |
937 |
|
|
switch( the_type ){ |
938 |
|
|
|
939 |
|
|
case STRING: |
940 |
|
|
the_event->err_msg = |
941 |
|
|
strdup( "Global error. dielectric is not a double or int.\n" ); |
942 |
|
|
return 0; |
943 |
|
|
break; |
944 |
|
|
|
945 |
|
|
case DOUBLE: |
946 |
|
|
dielectric = the_event->evt.asmt.rhs.dval; |
947 |
|
|
have_dielectric = 1; |
948 |
|
|
return 1; |
949 |
|
|
break; |
950 |
|
|
|
951 |
|
|
case INT: |
952 |
|
|
dielectric = (double)the_event->evt.asmt.rhs.ival; |
953 |
|
|
have_dielectric = 1; |
954 |
|
|
return 1; |
955 |
|
|
break; |
956 |
|
|
|
957 |
|
|
default: |
958 |
|
|
the_event->err_msg = |
959 |
|
|
strdup( "Global error. dielectric unrecognized.\n" ); |
960 |
|
|
return 0; |
961 |
|
|
break; |
962 |
|
|
} |
963 |
|
|
break; |
964 |
|
|
|
965 |
|
|
case G_TEMPSET: |
966 |
|
|
if( the_type == STRING ){ |
967 |
|
|
|
968 |
gezelter |
465 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; |
969 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; |
970 |
mmeineke |
377 |
else{ |
971 |
|
|
the_event->err_msg = |
972 |
|
|
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
973 |
|
|
return 0; |
974 |
|
|
} |
975 |
|
|
have_tempSet = 1; |
976 |
|
|
return 1; |
977 |
|
|
} |
978 |
|
|
|
979 |
|
|
the_event->err_msg = |
980 |
|
|
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
981 |
|
|
return 0; |
982 |
|
|
break; |
983 |
mmeineke |
811 |
|
984 |
|
|
case G_USEINITTIME: |
985 |
|
|
if( the_type == STRING ){ |
986 |
|
|
|
987 |
|
|
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1; |
988 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0; |
989 |
|
|
else{ |
990 |
|
|
the_event->err_msg = |
991 |
|
|
strdup( "Global error. useInitTime was not \"true\" or \"false\".\n" ); |
992 |
|
|
return 0; |
993 |
|
|
} |
994 |
|
|
return 1; |
995 |
|
|
} |
996 |
mmeineke |
377 |
|
997 |
mmeineke |
811 |
the_event->err_msg = |
998 |
|
|
strdup( "Global error. useInitTime was not \"true\" or \"false\".\n" ); |
999 |
|
|
return 0; |
1000 |
|
|
break; |
1001 |
mmeineke |
855 |
|
1002 |
|
|
case G_USEINIT_XS_STATE: |
1003 |
|
|
if( the_type == STRING ){ |
1004 |
|
|
|
1005 |
|
|
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) |
1006 |
|
|
useInitXSstate = 1; |
1007 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) |
1008 |
|
|
useInitXSstate = 0; |
1009 |
|
|
else{ |
1010 |
|
|
the_event->err_msg = |
1011 |
|
|
strdup( "Global error. useInitExtendedSystemState was not \"true\" or \"false\".\n" ); |
1012 |
|
|
return 0; |
1013 |
|
|
} |
1014 |
|
|
return 1; |
1015 |
|
|
} |
1016 |
mmeineke |
811 |
|
1017 |
mmeineke |
855 |
the_event->err_msg = |
1018 |
|
|
strdup( "Global error. useInitExtendedSystemState was not \"true\" or \"false\".\n" ); |
1019 |
|
|
return 0; |
1020 |
|
|
break; |
1021 |
|
|
|
1022 |
mmeineke |
377 |
case G_USEPBC: |
1023 |
|
|
if( the_type == STRING ){ |
1024 |
|
|
|
1025 |
gezelter |
465 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; |
1026 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
1027 |
mmeineke |
377 |
else{ |
1028 |
|
|
the_event->err_msg = |
1029 |
gezelter |
394 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
1030 |
mmeineke |
377 |
return 0; |
1031 |
|
|
} |
1032 |
|
|
return 1; |
1033 |
|
|
} |
1034 |
|
|
|
1035 |
|
|
the_event->err_msg = |
1036 |
gezelter |
394 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
1037 |
mmeineke |
377 |
return 0; |
1038 |
|
|
break; |
1039 |
gezelter |
394 |
|
1040 |
|
|
case G_USERF: |
1041 |
|
|
if( the_type == STRING ){ |
1042 |
|
|
|
1043 |
gezelter |
465 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
1044 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
1045 |
gezelter |
394 |
else{ |
1046 |
|
|
the_event->err_msg = |
1047 |
|
|
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
1048 |
|
|
return 0; |
1049 |
|
|
} |
1050 |
|
|
return 1; |
1051 |
|
|
} |
1052 |
|
|
|
1053 |
|
|
the_event->err_msg = |
1054 |
|
|
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
1055 |
|
|
return 0; |
1056 |
|
|
break; |
1057 |
|
|
|
1058 |
gezelter |
465 |
case G_TARGETPRESSURE: |
1059 |
|
|
switch( the_type ){ |
1060 |
|
|
|
1061 |
|
|
case STRING: |
1062 |
|
|
the_event->err_msg = |
1063 |
|
|
strdup( "Global error. targetPressure is not a double or int.\n" ); |
1064 |
|
|
return 0; |
1065 |
|
|
break; |
1066 |
|
|
|
1067 |
|
|
case DOUBLE: |
1068 |
|
|
target_pressure = the_event->evt.asmt.rhs.dval; |
1069 |
|
|
have_target_pressure = 1; |
1070 |
|
|
return 1; |
1071 |
|
|
break; |
1072 |
|
|
|
1073 |
|
|
case INT: |
1074 |
|
|
target_pressure = (double)the_event->evt.asmt.rhs.ival; |
1075 |
|
|
have_target_pressure = 1; |
1076 |
|
|
return 1; |
1077 |
|
|
break; |
1078 |
|
|
|
1079 |
|
|
default: |
1080 |
|
|
the_event->err_msg = |
1081 |
|
|
strdup( "Global error. targetPressure unrecognized.\n" ); |
1082 |
|
|
return 0; |
1083 |
|
|
break; |
1084 |
|
|
} |
1085 |
|
|
break; |
1086 |
gezelter |
394 |
|
1087 |
gezelter |
481 |
case G_TAUTHERMOSTAT: |
1088 |
gezelter |
474 |
switch( the_type ){ |
1089 |
|
|
|
1090 |
|
|
case STRING: |
1091 |
|
|
the_event->err_msg = |
1092 |
gezelter |
481 |
strdup( "Global error. tauThermostat is not a double or int.\n" ); |
1093 |
gezelter |
474 |
return 0; |
1094 |
|
|
break; |
1095 |
|
|
|
1096 |
|
|
case DOUBLE: |
1097 |
gezelter |
481 |
tau_thermostat = the_event->evt.asmt.rhs.dval; |
1098 |
|
|
have_tau_thermostat = 1; |
1099 |
gezelter |
474 |
return 1; |
1100 |
|
|
break; |
1101 |
|
|
|
1102 |
|
|
case INT: |
1103 |
gezelter |
481 |
tau_thermostat = (double)the_event->evt.asmt.rhs.ival; |
1104 |
|
|
have_tau_thermostat = 1; |
1105 |
gezelter |
474 |
return 1; |
1106 |
|
|
break; |
1107 |
|
|
|
1108 |
|
|
default: |
1109 |
|
|
the_event->err_msg = |
1110 |
gezelter |
481 |
strdup( "Global error. tauThermostat unrecognized.\n" ); |
1111 |
gezelter |
474 |
return 0; |
1112 |
|
|
break; |
1113 |
|
|
} |
1114 |
|
|
break; |
1115 |
|
|
|
1116 |
gezelter |
481 |
case G_TAUBAROSTAT: |
1117 |
|
|
switch( the_type ){ |
1118 |
|
|
|
1119 |
|
|
case STRING: |
1120 |
|
|
the_event->err_msg = |
1121 |
|
|
strdup( "Global error. tauBarostat is not a double or int.\n" ); |
1122 |
|
|
return 0; |
1123 |
|
|
break; |
1124 |
|
|
|
1125 |
|
|
case DOUBLE: |
1126 |
|
|
tau_barostat = the_event->evt.asmt.rhs.dval; |
1127 |
|
|
have_tau_barostat = 1; |
1128 |
|
|
return 1; |
1129 |
|
|
break; |
1130 |
|
|
|
1131 |
|
|
case INT: |
1132 |
|
|
tau_barostat = (double)the_event->evt.asmt.rhs.ival; |
1133 |
|
|
have_tau_barostat = 1; |
1134 |
|
|
return 1; |
1135 |
|
|
break; |
1136 |
|
|
|
1137 |
|
|
default: |
1138 |
|
|
the_event->err_msg = |
1139 |
|
|
strdup( "Global error. tauBarostat unrecognized.\n" ); |
1140 |
|
|
return 0; |
1141 |
|
|
break; |
1142 |
|
|
} |
1143 |
|
|
break; |
1144 |
tim |
659 |
|
1145 |
tim |
689 |
case G_ZCONSTIME: |
1146 |
tim |
659 |
switch( the_type ){ |
1147 |
|
|
|
1148 |
|
|
case STRING: |
1149 |
|
|
the_event->err_msg = |
1150 |
|
|
strdup( "Global error. zcons_time is not a double or int.\n" ); |
1151 |
|
|
return 0; |
1152 |
|
|
break; |
1153 |
|
|
|
1154 |
|
|
case DOUBLE: |
1155 |
|
|
zcons_time = the_event->evt.asmt.rhs.dval; |
1156 |
tim |
682 |
have_zcons_time = 1; |
1157 |
tim |
659 |
return 1; |
1158 |
|
|
break; |
1159 |
|
|
|
1160 |
|
|
case INT: |
1161 |
|
|
zcons_time = (double)the_event->evt.asmt.rhs.ival; |
1162 |
tim |
682 |
have_zcons_time = 1; |
1163 |
tim |
659 |
return 1; |
1164 |
|
|
break; |
1165 |
|
|
|
1166 |
|
|
default: |
1167 |
|
|
the_event->err_msg = |
1168 |
|
|
strdup( "Global error. zcons_time unrecognized.\n" ); |
1169 |
|
|
return 0; |
1170 |
|
|
break; |
1171 |
|
|
} |
1172 |
|
|
break; |
1173 |
tim |
682 |
|
1174 |
tim |
689 |
case G_ZCONSTOL: |
1175 |
tim |
682 |
switch( the_type ){ |
1176 |
|
|
|
1177 |
|
|
case STRING: |
1178 |
|
|
the_event->err_msg = |
1179 |
|
|
strdup( "Global error. zcons_tol is not a double or int.\n" ); |
1180 |
|
|
return 0; |
1181 |
|
|
break; |
1182 |
|
|
|
1183 |
|
|
case DOUBLE: |
1184 |
|
|
zcons_tol = the_event->evt.asmt.rhs.dval; |
1185 |
|
|
have_zcons_tol = 1; |
1186 |
|
|
return 1; |
1187 |
|
|
break; |
1188 |
|
|
|
1189 |
|
|
case INT: |
1190 |
|
|
zcons_tol = (double)the_event->evt.asmt.rhs.ival; |
1191 |
|
|
have_zcons_tol = 1; |
1192 |
|
|
return 1; |
1193 |
|
|
break; |
1194 |
|
|
|
1195 |
|
|
default: |
1196 |
|
|
the_event->err_msg = |
1197 |
|
|
strdup( "Global error. zcons_ol unrecognized.\n" ); |
1198 |
|
|
return 0; |
1199 |
|
|
break; |
1200 |
|
|
} |
1201 |
|
|
break; |
1202 |
tim |
659 |
|
1203 |
tim |
699 |
case G_ZCONSFORCEPOLICY: |
1204 |
|
|
switch( the_type ){ |
1205 |
|
|
|
1206 |
|
|
case STRING: |
1207 |
|
|
strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval); |
1208 |
gezelter |
481 |
|
1209 |
tim |
699 |
for(int i = 0; zconsForcePolicy[i] != '\0'; i++) |
1210 |
|
|
{ |
1211 |
|
|
zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); |
1212 |
|
|
} |
1213 |
|
|
have_zcons_force_policy = 1; |
1214 |
|
|
return 1; |
1215 |
|
|
break; |
1216 |
|
|
|
1217 |
|
|
case DOUBLE: |
1218 |
|
|
the_event->err_msg = |
1219 |
|
|
strdup( "Global error. zconsForcePolicy is not a double or int.\n" ); |
1220 |
|
|
return 0; |
1221 |
|
|
break; |
1222 |
|
|
|
1223 |
|
|
case INT: |
1224 |
|
|
the_event->err_msg = |
1225 |
|
|
strdup( "Global error. zconsForcePolicy is not a double or int.\n" ); |
1226 |
|
|
return 0; |
1227 |
|
|
break; |
1228 |
|
|
|
1229 |
|
|
default: |
1230 |
|
|
the_event->err_msg = |
1231 |
|
|
strdup( "Global error. zconsForcePolicy unrecognized.\n" ); |
1232 |
|
|
return 0; |
1233 |
|
|
break; |
1234 |
|
|
} |
1235 |
|
|
break; |
1236 |
tim |
1031 |
|
1237 |
|
|
case G_MINIMIZER: |
1238 |
|
|
switch( the_type ){ |
1239 |
|
|
|
1240 |
|
|
case STRING: |
1241 |
|
|
strcpy(minimizer_name, the_event->evt.asmt.rhs.sval); |
1242 |
|
|
|
1243 |
|
|
for(int i = 0; zconsForcePolicy[i] != '\0'; i++){ |
1244 |
|
|
zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); |
1245 |
|
|
} |
1246 |
|
|
have_minimizer= 1; |
1247 |
|
|
return 1; |
1248 |
|
|
break; |
1249 |
|
|
|
1250 |
|
|
case DOUBLE: |
1251 |
|
|
the_event->err_msg = |
1252 |
|
|
strdup( "Global error. minimizer_name is not a double or int.\n" ); |
1253 |
|
|
return 0; |
1254 |
|
|
break; |
1255 |
|
|
|
1256 |
|
|
case INT: |
1257 |
|
|
the_event->err_msg = |
1258 |
|
|
strdup( "Global error. minimizer_name is not a double or int.\n" ); |
1259 |
|
|
return 0; |
1260 |
|
|
break; |
1261 |
|
|
|
1262 |
|
|
default: |
1263 |
|
|
the_event->err_msg = |
1264 |
|
|
strdup( "Global error. minimizer_name unrecognized.\n" ); |
1265 |
|
|
return 0; |
1266 |
|
|
break; |
1267 |
|
|
} |
1268 |
|
|
break; |
1269 |
|
|
|
1270 |
|
|
case G_MIN_MAXITER: |
1271 |
|
|
switch( the_type ){ |
1272 |
|
|
|
1273 |
|
|
case STRING: |
1274 |
|
|
the_event->err_msg = |
1275 |
|
|
strdup( "Global error. minimizer_maxiteration is not a double or int.\n" ); |
1276 |
|
|
return 1; |
1277 |
|
|
break; |
1278 |
|
|
|
1279 |
|
|
case DOUBLE: |
1280 |
|
|
minimizer_maxiteration = the_event->evt.asmt.rhs.dval; |
1281 |
|
|
have_minimizer_maxiteration = 1; |
1282 |
|
|
return 1; |
1283 |
|
|
break; |
1284 |
|
|
|
1285 |
|
|
case INT: |
1286 |
|
|
minimizer_maxiteration = the_event->evt.asmt.rhs.ival; |
1287 |
|
|
have_minimizer_maxiteration = 1; |
1288 |
|
|
return 1; |
1289 |
|
|
break; |
1290 |
|
|
|
1291 |
|
|
default: |
1292 |
|
|
the_event->err_msg = |
1293 |
|
|
strdup( "Global error. minimizer_maxiteration unrecognized.\n" ); |
1294 |
|
|
return 0; |
1295 |
|
|
break; |
1296 |
|
|
} |
1297 |
|
|
break; |
1298 |
|
|
|
1299 |
|
|
case G_MIN_WRITEFRQ: |
1300 |
|
|
switch( the_type ){ |
1301 |
|
|
|
1302 |
|
|
case STRING: |
1303 |
|
|
the_event->err_msg = |
1304 |
|
|
strdup( "Global error. minimizer_writefrq is not a double or int.\n" ); |
1305 |
|
|
return 1; |
1306 |
|
|
break; |
1307 |
|
|
|
1308 |
|
|
case DOUBLE: |
1309 |
|
|
minimizer_writefrq= the_event->evt.asmt.rhs.dval; |
1310 |
|
|
have_minimizer_writefrq = 1; |
1311 |
|
|
return 1; |
1312 |
|
|
break; |
1313 |
|
|
|
1314 |
|
|
case INT: |
1315 |
|
|
minimizer_writefrq= the_event->evt.asmt.rhs.ival; |
1316 |
|
|
have_minimizer_writefrq = 1; |
1317 |
|
|
return 1; |
1318 |
|
|
break; |
1319 |
|
|
|
1320 |
|
|
default: |
1321 |
|
|
the_event->err_msg = |
1322 |
|
|
strdup( "Global error. minimizer_writefrq unrecognized.\n" ); |
1323 |
|
|
return 0; |
1324 |
|
|
break; |
1325 |
|
|
} |
1326 |
|
|
break; |
1327 |
|
|
|
1328 |
tim |
1066 |
case G_MIN_STEPSIZE: |
1329 |
tim |
1031 |
switch( the_type ){ |
1330 |
|
|
|
1331 |
|
|
case STRING: |
1332 |
|
|
the_event->err_msg = |
1333 |
|
|
strdup( "Global error. minimizer_resetfrq is not a double or int.\n" ); |
1334 |
|
|
return 1; |
1335 |
|
|
break; |
1336 |
|
|
|
1337 |
|
|
case DOUBLE: |
1338 |
tim |
1066 |
minimizer_stepsize= the_event->evt.asmt.rhs.dval; |
1339 |
|
|
have_minimizer_stepsize = 1; |
1340 |
tim |
1031 |
return 1; |
1341 |
|
|
break; |
1342 |
|
|
|
1343 |
|
|
case INT: |
1344 |
tim |
1066 |
minimizer_stepsize= the_event->evt.asmt.rhs.ival; |
1345 |
|
|
have_minimizer_stepsize = 1; |
1346 |
tim |
1031 |
return 1; |
1347 |
|
|
break; |
1348 |
|
|
|
1349 |
|
|
default: |
1350 |
|
|
the_event->err_msg = |
1351 |
|
|
strdup( "Global error. minimizer_resetfrq unrecognized.\n" ); |
1352 |
|
|
return 0; |
1353 |
|
|
break; |
1354 |
|
|
} |
1355 |
|
|
break; |
1356 |
|
|
|
1357 |
|
|
case G_MIN_FTOL: |
1358 |
|
|
switch( the_type ){ |
1359 |
|
|
|
1360 |
|
|
case STRING: |
1361 |
|
|
the_event->err_msg = |
1362 |
|
|
strdup( "Global error. minimizer_ftol is not a double or int.\n" ); |
1363 |
|
|
return 1; |
1364 |
|
|
break; |
1365 |
|
|
|
1366 |
|
|
case DOUBLE: |
1367 |
|
|
minimizer_ftol= the_event->evt.asmt.rhs.dval; |
1368 |
|
|
have_minimizer_ftol = 1; |
1369 |
|
|
return 1; |
1370 |
|
|
break; |
1371 |
|
|
|
1372 |
|
|
case INT: |
1373 |
|
|
minimizer_ftol= the_event->evt.asmt.rhs.ival; |
1374 |
|
|
have_minimizer_ftol = 1; |
1375 |
|
|
return 1; |
1376 |
|
|
break; |
1377 |
|
|
|
1378 |
|
|
default: |
1379 |
|
|
the_event->err_msg = |
1380 |
|
|
strdup( "Global error. minimizer_ftol unrecognized.\n" ); |
1381 |
|
|
return 0; |
1382 |
|
|
break; |
1383 |
|
|
} |
1384 |
|
|
break; |
1385 |
|
|
|
1386 |
|
|
case G_MIN_GTOL: |
1387 |
|
|
switch( the_type ){ |
1388 |
|
|
|
1389 |
|
|
case STRING: |
1390 |
|
|
the_event->err_msg = |
1391 |
|
|
strdup( "Global error. minimizer_gtol is not a double or int.\n" ); |
1392 |
|
|
return 1; |
1393 |
|
|
break; |
1394 |
|
|
|
1395 |
|
|
case DOUBLE: |
1396 |
|
|
minimizer_gtol= the_event->evt.asmt.rhs.dval; |
1397 |
|
|
have_minimizer_gtol = 1; |
1398 |
|
|
return 1; |
1399 |
|
|
break; |
1400 |
|
|
|
1401 |
|
|
case INT: |
1402 |
|
|
minimizer_gtol= the_event->evt.asmt.rhs.ival; |
1403 |
|
|
have_minimizer_gtol = 1; |
1404 |
|
|
return 1; |
1405 |
|
|
break; |
1406 |
|
|
|
1407 |
|
|
default: |
1408 |
|
|
the_event->err_msg = |
1409 |
|
|
strdup( "Global error. minimizer_gtol unrecognized.\n" ); |
1410 |
|
|
return 0; |
1411 |
|
|
break; |
1412 |
|
|
} |
1413 |
|
|
break; |
1414 |
|
|
|
1415 |
|
|
case G_MIN_LSMAXITER: |
1416 |
|
|
switch( the_type ){ |
1417 |
|
|
|
1418 |
|
|
case STRING: |
1419 |
|
|
the_event->err_msg = |
1420 |
|
|
strdup( "Global error. minimizer_ls_maxiteration is not a double or int.\n" ); |
1421 |
|
|
return 1; |
1422 |
|
|
break; |
1423 |
|
|
|
1424 |
|
|
case DOUBLE: |
1425 |
|
|
minimizer_ls_maxiteration = the_event->evt.asmt.rhs.dval; |
1426 |
|
|
have_minimizer_ls_maxiteration = 1; |
1427 |
|
|
return 1; |
1428 |
|
|
break; |
1429 |
|
|
|
1430 |
|
|
case INT: |
1431 |
|
|
minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival; |
1432 |
|
|
have_minimizer_ls_maxiteration = 1; |
1433 |
|
|
return 1; |
1434 |
|
|
break; |
1435 |
|
|
|
1436 |
|
|
default: |
1437 |
|
|
the_event->err_msg = |
1438 |
|
|
strdup( "Global error. minimizer_ls_maxiteration unrecognized.\n" ); |
1439 |
|
|
return 0; |
1440 |
|
|
break; |
1441 |
|
|
} |
1442 |
|
|
break; |
1443 |
|
|
|
1444 |
|
|
case G_MIN_LSTOL: |
1445 |
|
|
switch( the_type ){ |
1446 |
|
|
|
1447 |
|
|
case STRING: |
1448 |
|
|
the_event->err_msg = |
1449 |
|
|
strdup( "Global error. minimizer_ls_tol is not a double or int.\n" ); |
1450 |
|
|
return 1; |
1451 |
|
|
break; |
1452 |
|
|
|
1453 |
|
|
case DOUBLE: |
1454 |
|
|
minimizer_ls_tol= the_event->evt.asmt.rhs.dval; |
1455 |
|
|
have_minimizer_ls_tol = 1; |
1456 |
|
|
return 1; |
1457 |
|
|
break; |
1458 |
|
|
|
1459 |
|
|
case INT: |
1460 |
|
|
minimizer_ls_tol= the_event->evt.asmt.rhs.ival; |
1461 |
|
|
have_minimizer_ls_tol = 1; |
1462 |
|
|
return 1; |
1463 |
|
|
break; |
1464 |
|
|
|
1465 |
|
|
default: |
1466 |
|
|
the_event->err_msg = |
1467 |
|
|
strdup( "Global error. minimizer_ls_tol unrecognized.\n" ); |
1468 |
|
|
return 0; |
1469 |
|
|
break; |
1470 |
|
|
} |
1471 |
|
|
break; |
1472 |
|
|
|
1473 |
mmeineke |
655 |
// add more token cases here. |
1474 |
tim |
704 |
case G_SEED: |
1475 |
|
|
switch( the_type ){ |
1476 |
|
|
|
1477 |
|
|
case STRING: |
1478 |
|
|
the_event->err_msg = |
1479 |
|
|
strdup( "Global error. seed is not a string.\n" ); |
1480 |
|
|
return 0; |
1481 |
|
|
return 0; |
1482 |
|
|
break; |
1483 |
|
|
|
1484 |
|
|
case DOUBLE: |
1485 |
|
|
have_seed = 1; |
1486 |
|
|
seed = (int)the_event->evt.asmt.rhs.dval; |
1487 |
|
|
return 1; |
1488 |
|
|
break; |
1489 |
|
|
|
1490 |
|
|
case INT: |
1491 |
|
|
have_seed = 1; |
1492 |
|
|
seed = the_event->evt.asmt.rhs.ival ; |
1493 |
|
|
return 1; |
1494 |
|
|
break; |
1495 |
|
|
|
1496 |
|
|
default: |
1497 |
|
|
the_event->err_msg = |
1498 |
|
|
strdup( "Global error. seed unrecognized.\n" ); |
1499 |
|
|
return 0; |
1500 |
|
|
break; |
1501 |
|
|
} |
1502 |
|
|
break; |
1503 |
|
|
// add more token cases here. |
1504 |
mmeineke |
655 |
|
1505 |
mmeineke |
377 |
} |
1506 |
|
|
} |
1507 |
|
|
|
1508 |
|
|
switch( the_type ){ |
1509 |
|
|
|
1510 |
|
|
case STRING: |
1511 |
|
|
sprintf( err, |
1512 |
|
|
"Global error. Unrecognized assignment:\n" |
1513 |
|
|
"\t-> %s = %s\n", |
1514 |
|
|
lhs, the_event->evt.asmt.rhs.sval ); |
1515 |
|
|
break; |
1516 |
|
|
|
1517 |
|
|
case DOUBLE: |
1518 |
|
|
sprintf( err, |
1519 |
|
|
"Global error. Unrecognized assignment:\n" |
1520 |
|
|
"\t-> %s = %lf\n", |
1521 |
|
|
lhs, the_event->evt.asmt.rhs.dval ); |
1522 |
|
|
break; |
1523 |
|
|
|
1524 |
|
|
case INT: |
1525 |
|
|
sprintf( err, |
1526 |
|
|
"Global error. Unrecognized assignment:\n" |
1527 |
|
|
"\t-> %s = %d\n", |
1528 |
|
|
lhs, the_event->evt.asmt.rhs.ival ); |
1529 |
|
|
break; |
1530 |
|
|
|
1531 |
|
|
default: |
1532 |
|
|
sprintf( err, |
1533 |
|
|
"Global error. Unrecognized assignment:\n" |
1534 |
|
|
"\t-> %s = ?\n", |
1535 |
|
|
lhs ); |
1536 |
|
|
break; |
1537 |
|
|
} |
1538 |
|
|
|
1539 |
|
|
the_event->err_msg = strdup( err ); |
1540 |
|
|
return 0; |
1541 |
|
|
} |
1542 |
|
|
|
1543 |
|
|
char* Globals::checkMe( void ){ |
1544 |
|
|
|
1545 |
|
|
char err[300]; |
1546 |
|
|
short int have_err = 0; |
1547 |
|
|
|
1548 |
|
|
strcpy( err, "Global error. The following are required:\n" ); |
1549 |
|
|
|
1550 |
|
|
if( !have_force_field ){ |
1551 |
|
|
strcat( err, "\t->forceField\n" ); |
1552 |
|
|
have_err= 1; |
1553 |
|
|
} |
1554 |
|
|
|
1555 |
|
|
if( !have_n_components ){ |
1556 |
|
|
strcat( err, "\t->nComponents\n" ); |
1557 |
|
|
have_err= 1; |
1558 |
|
|
} |
1559 |
|
|
|
1560 |
|
|
if( !have_target_temp ){ |
1561 |
|
|
strcat( err, "\t->targetTemp\n" ); |
1562 |
|
|
have_err= 1; |
1563 |
|
|
} |
1564 |
tim |
1035 |
|
1565 |
mmeineke |
377 |
|
1566 |
tim |
1035 |
if(!have_minimizer) |
1567 |
|
|
if( !have_ensemble ){ |
1568 |
|
|
strcat( err, "\t->ensemble\n" ); |
1569 |
|
|
have_err= 1; |
1570 |
|
|
} |
1571 |
mmeineke |
377 |
|
1572 |
|
|
if( !have_dt ){ |
1573 |
|
|
strcat( err, "\t->dt\n" ); |
1574 |
|
|
have_err= 1; |
1575 |
|
|
} |
1576 |
|
|
|
1577 |
|
|
if( !have_run_time ){ |
1578 |
|
|
strcat( err, "\t->runTime\n" ); |
1579 |
|
|
have_err= 1; |
1580 |
|
|
} |
1581 |
|
|
|
1582 |
|
|
if( have_err ) return strdup( err ); |
1583 |
|
|
|
1584 |
|
|
return NULL; |
1585 |
|
|
} |
1586 |
|
|
|
1587 |
|
|
int Globals::globalEnd( event* the_event ){ |
1588 |
|
|
|
1589 |
|
|
the_event->err_msg = checkMe(); |
1590 |
|
|
if( the_event->err_msg != NULL ) return 0; |
1591 |
|
|
|
1592 |
|
|
return 1; |
1593 |
|
|
} |
1594 |
|
|
|
1595 |
|
|
int Globals::hash( char* text ){ |
1596 |
|
|
|
1597 |
|
|
register unsigned short int i = 0; // loop counter |
1598 |
|
|
int key = 0; // the hash key |
1599 |
|
|
|
1600 |
|
|
while( text[i] != '\0' ){ |
1601 |
|
|
|
1602 |
|
|
key = ( ( key << hash_shift ) + text[i] ) % hash_size; |
1603 |
|
|
|
1604 |
|
|
i++; |
1605 |
|
|
} |
1606 |
|
|
|
1607 |
|
|
if( key < 0 ){ |
1608 |
|
|
|
1609 |
|
|
// if the key is less than zero, we've had an overflow error |
1610 |
|
|
|
1611 |
|
|
sprintf( painCave.errMsg, |
1612 |
|
|
"There has been an overflow error in the Globals' hash key."); |
1613 |
|
|
painCave.isFatal = 1; |
1614 |
|
|
simError(); |
1615 |
|
|
#ifdef IS_MPI |
1616 |
|
|
if( painCave.isEventLoop ){ |
1617 |
|
|
if( worldRank == 0 ) mpiInterfaceExit(); |
1618 |
|
|
} |
1619 |
|
|
#endif //is_mpi |
1620 |
|
|
} |
1621 |
|
|
|
1622 |
|
|
return key; |
1623 |
|
|
} |
1624 |
|
|
|
1625 |
|
|
void Globals::addHash( char* text, int token ){ |
1626 |
|
|
|
1627 |
|
|
int key; |
1628 |
|
|
LinkedCommand* the_element; |
1629 |
|
|
|
1630 |
|
|
the_element = new LinkedCommand; |
1631 |
|
|
the_element->setValues( text, token ); |
1632 |
|
|
|
1633 |
|
|
key = hash( text ); |
1634 |
|
|
the_element->setNext( command_table[key] ); |
1635 |
|
|
command_table[key] = the_element; |
1636 |
|
|
} |