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 |
|
27 |
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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 |
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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 |
44 |
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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 |
47 |
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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 |
66 |
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#define G_MIN_LSMAXITER 45 |
67 |
tim |
1091 |
#define G_ZCONSGAP 46 |
68 |
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#define G_ZCONSFIXTIME 47 |
69 |
mmeineke |
377 |
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70 |
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Globals::Globals(){ |
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int i; |
73 |
gezelter |
747 |
|
74 |
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hash_size = 23; |
75 |
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hash_shift = 4; |
76 |
mmeineke |
377 |
|
77 |
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components = NULL; |
78 |
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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; |
81 |
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addHash( "forceField", G_FORCEFIELD ); |
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addHash( "nComponents", G_NCOMPONENTS ); |
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addHash( "targetTemp", G_TARGETTEMP ); |
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addHash( "ensemble", G_ENSEMBLE ); |
86 |
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addHash( "dt", G_DT ); |
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addHash( "runTime", G_RUNTIME ); |
89 |
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90 |
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addHash( "initialConfig", G_INITIALCONFIG ); |
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addHash( "finalConfig", G_FINALCONFIG ); |
92 |
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addHash( "nMol", G_NMOL ); |
93 |
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addHash( "density", G_DENSITY ); |
94 |
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addHash( "box", G_BOX ); |
95 |
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addHash( "boxX", G_BOXX ); |
96 |
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addHash( "boxY", G_BOXY ); |
97 |
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addHash( "boxZ", G_BOXZ ); |
98 |
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addHash( "sampleTime", G_SAMPLETIME ); |
99 |
mmeineke |
745 |
addHash( "resetTime", G_RESETTIME ); |
100 |
mmeineke |
377 |
addHash( "statusTime", G_STATUSTIME ); |
101 |
gezelter |
394 |
addHash( "electrostaticCutoffRadius", G_ECR ); |
102 |
mmeineke |
377 |
addHash( "dielectric", G_DIELECTRIC ); |
103 |
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addHash( "tempSet", G_TEMPSET ); |
104 |
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addHash( "thermalTime", G_THERMALTIME ); |
105 |
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addHash( "mixingRule", G_MIXINGRULE); |
106 |
gezelter |
394 |
addHash( "usePeriodicBoundaryConditions", G_USEPBC); |
107 |
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addHash( "electrostaticSkinThickness", G_EST ); |
108 |
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addHash( "useReactionField", G_USERF ); |
109 |
gezelter |
465 |
addHash( "targetPressure", G_TARGETPRESSURE); |
110 |
gezelter |
481 |
addHash( "tauThermostat", G_TAUTHERMOSTAT); |
111 |
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addHash( "tauBarostat", G_TAUBAROSTAT); |
112 |
mmeineke |
675 |
addHash( "zconsTime", G_ZCONSTIME); |
113 |
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addHash( "nZconstraints", G_NZCONSTRAINTS); |
114 |
mmeineke |
745 |
addHash( "zconsTol", G_ZCONSTOL); |
115 |
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addHash( "zconsForcePolicy", G_ZCONSFORCEPOLICY); |
116 |
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addHash( "seed", G_SEED); |
117 |
mmeineke |
855 |
addHash( "useInitialTime", G_USEINITTIME); |
118 |
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addHash( "useInitialExtendedSystemState", G_USEINIT_XS_STATE); |
119 |
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addHash( "orthoBoxTolerance", G_ORTHOBOXTOLERANCE); |
120 |
gezelter |
957 |
addHash( "LJrcut", G_LJRCUT); |
121 |
tim |
1031 |
addHash( "minimizer", G_MINIMIZER); |
122 |
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addHash( "minMaxIter", G_MIN_MAXITER); |
123 |
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addHash( "minWriteFrq", G_MIN_WRITEFRQ); |
124 |
tim |
1066 |
addHash( "minStepSize", G_MIN_STEPSIZE); |
125 |
tim |
1031 |
addHash( "minFTol", G_MIN_FTOL); |
126 |
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addHash( "minGTol", G_MIN_GTOL); |
127 |
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addHash( "minLSTol", G_MIN_LSTOL); |
128 |
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addHash( "minLSMaxIter", G_MIN_LSMAXITER); |
129 |
tim |
1091 |
addHash( "zconsGap", G_ZCONSGAP); |
130 |
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addHash( "zconsFixtime", G_ZCONSFIXTIME); |
131 |
mmeineke |
377 |
|
132 |
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strcpy( mixingRule,"standard"); //default mixing rules to standard. |
133 |
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usePBC = 1; //default periodic boundry conditions to on |
134 |
gezelter |
394 |
useRF = 0; |
135 |
mmeineke |
811 |
useInitTime = 1; // default to pull init time from the init file |
136 |
mmeineke |
855 |
useInitXSstate = 1; // default to pull the extended state from the init file |
137 |
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orthoBoxTolerance = 1E-6; |
138 |
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|
139 |
mmeineke |
377 |
have_force_field = 0; |
140 |
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have_n_components = 0; |
141 |
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have_target_temp = 0; |
142 |
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have_ensemble = 0; |
143 |
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have_dt = 0; |
144 |
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have_run_time = 0; |
145 |
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146 |
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have_initial_config = 0; |
147 |
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have_final_config = 0; |
148 |
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have_n_mol = 0; |
149 |
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have_density = 0; |
150 |
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have_box = 0; |
151 |
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have_box_x = 0; |
152 |
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have_box_y = 0; |
153 |
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have_box_y = 0; |
154 |
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have_box_z = 0; |
155 |
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have_sample_time = 0; |
156 |
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have_status_time = 0; |
157 |
mmeineke |
745 |
have_reset_time = 0; |
158 |
mmeineke |
377 |
have_thermal_time = 0; |
159 |
gezelter |
394 |
have_ecr = 0; |
160 |
mmeineke |
377 |
have_dielectric = 0; |
161 |
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have_tempSet = 0; |
162 |
gezelter |
394 |
have_est = 0; |
163 |
gezelter |
465 |
have_target_pressure =0; |
164 |
gezelter |
474 |
have_q_mass = 0; |
165 |
gezelter |
481 |
have_tau_thermostat = 0; |
166 |
mmeineke |
675 |
have_tau_barostat = 0; |
167 |
tim |
682 |
have_zcons_time = 0; |
168 |
mmeineke |
675 |
have_n_zConstraints = 0; |
169 |
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have_zConstraints = 0; |
170 |
tim |
682 |
have_zcons_tol = 0; |
171 |
tim |
704 |
have_seed = 0; |
172 |
gezelter |
957 |
have_ljrcut = 0; |
173 |
mmeineke |
377 |
|
174 |
tim |
689 |
} |
175 |
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176 |
mmeineke |
377 |
Globals::~Globals(){ |
177 |
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int i; |
178 |
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179 |
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for( i=0; i<hash_size; i++ ){ |
180 |
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if( command_table[i] != NULL ) delete command_table[i]; |
181 |
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} |
182 |
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delete[] command_table; |
183 |
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184 |
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if( components != NULL ){ |
185 |
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for( i=0; i<n_components; i++ ) delete components[i]; |
186 |
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delete[] components; |
187 |
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} |
188 |
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} |
189 |
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190 |
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int Globals::newComponent( event* the_event ){ |
191 |
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192 |
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current_component = new Component; |
193 |
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int index = the_event->evt.blk_index; |
194 |
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char err[200]; |
195 |
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196 |
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if( have_n_components && index < n_components ) |
197 |
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components[index] = current_component; |
198 |
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else{ |
199 |
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if( have_n_components ){ |
200 |
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sprintf( err, "Globals error, %d out of nComponents range", |
201 |
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index ); |
202 |
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the_event->err_msg = strdup( err ); |
203 |
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return 0; |
204 |
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} |
205 |
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else{ |
206 |
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the_event->err_msg = strdup("Globals error, nComponents not given before" |
207 |
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"first component declaration." ); |
208 |
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return 0; |
209 |
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} |
210 |
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} |
211 |
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212 |
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return 1; |
213 |
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} |
214 |
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215 |
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216 |
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217 |
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int Globals::componentAssign( event* the_event ){ |
218 |
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219 |
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switch( the_event->evt.asmt.asmt_type ){ |
220 |
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221 |
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case STRING: |
222 |
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return current_component->assignString( the_event->evt.asmt.lhs, |
223 |
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the_event->evt.asmt.rhs.sval, |
224 |
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&(the_event->err_msg)); |
225 |
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break; |
226 |
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227 |
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case DOUBLE: |
228 |
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return current_component->assignDouble( the_event->evt.asmt.lhs, |
229 |
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the_event->evt.asmt.rhs.dval, |
230 |
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&(the_event->err_msg)); |
231 |
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break; |
232 |
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233 |
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case INT: |
234 |
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return current_component->assignInt( the_event->evt.asmt.lhs, |
235 |
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the_event->evt.asmt.rhs.ival, |
236 |
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&(the_event->err_msg)); |
237 |
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break; |
238 |
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239 |
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default: |
240 |
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the_event->err_msg = strdup( "Globals error. Invalid component" |
241 |
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" assignment type" ); |
242 |
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return 0; |
243 |
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break; |
244 |
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} |
245 |
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return 0; |
246 |
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} |
247 |
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|
248 |
mmeineke |
675 |
int Globals::componentEnd( event* the_event ){ |
249 |
mmeineke |
377 |
|
250 |
mmeineke |
675 |
the_event->err_msg = current_component->checkMe(); |
251 |
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if( the_event->err_msg != NULL ) return 0; |
252 |
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253 |
mmeineke |
377 |
return 1; |
254 |
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} |
255 |
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|
256 |
mmeineke |
675 |
int Globals::newZconstraint( event* the_event ){ |
257 |
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|
258 |
mmeineke |
377 |
|
259 |
mmeineke |
675 |
int index = the_event->evt.blk_index; |
260 |
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char err[200]; |
261 |
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current_zConstraint = new ZconStamp( index ); |
262 |
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263 |
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have_zConstraints = 1; |
264 |
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265 |
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if( have_n_zConstraints && index < n_zConstraints ) |
266 |
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zConstraints[index] = current_zConstraint; |
267 |
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else{ |
268 |
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if( have_n_zConstraints ){ |
269 |
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sprintf( err, "Globals error, %d out of nZconstraints range", |
270 |
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index ); |
271 |
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the_event->err_msg = strdup( err ); |
272 |
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return 0; |
273 |
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} |
274 |
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else{ |
275 |
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the_event->err_msg = strdup("Globals error, nZconstraints" |
276 |
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" not given before" |
277 |
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" first zConstraint declaration." ); |
278 |
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return 0; |
279 |
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} |
280 |
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} |
281 |
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282 |
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return 1; |
283 |
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} |
284 |
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285 |
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286 |
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|
287 |
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int Globals::zConstraintAssign( event* the_event ){ |
288 |
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289 |
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switch( the_event->evt.asmt.asmt_type ){ |
290 |
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291 |
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case STRING: |
292 |
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return current_zConstraint->assignString( the_event->evt.asmt.lhs, |
293 |
tim |
689 |
the_event->evt.asmt.rhs.sval, |
294 |
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&(the_event->err_msg)); |
295 |
mmeineke |
675 |
break; |
296 |
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|
297 |
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case DOUBLE: |
298 |
|
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return current_zConstraint->assignDouble( the_event->evt.asmt.lhs, |
299 |
tim |
689 |
the_event->evt.asmt.rhs.dval, |
300 |
|
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&(the_event->err_msg)); |
301 |
mmeineke |
675 |
break; |
302 |
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|
303 |
|
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case INT: |
304 |
|
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return current_zConstraint->assignInt( the_event->evt.asmt.lhs, |
305 |
tim |
689 |
the_event->evt.asmt.rhs.ival, |
306 |
|
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&(the_event->err_msg)); |
307 |
mmeineke |
675 |
break; |
308 |
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|
309 |
|
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default: |
310 |
|
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the_event->err_msg = strdup( "Globals error. Invalid zConstraint" |
311 |
|
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" assignment type" ); |
312 |
|
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return 0; |
313 |
|
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break; |
314 |
|
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} |
315 |
|
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return 0; |
316 |
|
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} |
317 |
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|
318 |
|
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int Globals::zConstraintEnd( event* the_event ){ |
319 |
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|
320 |
|
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the_event->err_msg = current_zConstraint->checkMe(); |
321 |
mmeineke |
377 |
if( the_event->err_msg != NULL ) return 0; |
322 |
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|
323 |
|
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return 1; |
324 |
|
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} |
325 |
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|
326 |
|
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int Globals::globalAssign( event* the_event ){ |
327 |
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|
328 |
|
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int key; |
329 |
|
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int token; |
330 |
|
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interface_assign_type the_type = the_event->evt.asmt.asmt_type; |
331 |
|
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char* lhs = the_event->evt.asmt.lhs; |
332 |
|
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char err[300]; |
333 |
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|
334 |
|
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token = 0; |
335 |
|
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key = hash( lhs ); |
336 |
|
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if( command_table[key] != NULL ) token = command_table[key]->match( lhs ); |
337 |
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|
338 |
|
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if( token ){ |
339 |
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|
340 |
|
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switch( token ){ |
341 |
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|
342 |
|
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case G_FORCEFIELD: |
343 |
|
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if( the_type == STRING ){ |
344 |
|
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strcpy( force_field, the_event->evt.asmt.rhs.sval ); |
345 |
|
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have_force_field = 1; |
346 |
|
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return 1; |
347 |
|
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} |
348 |
|
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|
349 |
|
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the_event->err_msg = |
350 |
|
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strdup( "Global error. forceField was not a string assignment.\n" ); |
351 |
|
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return 0; |
352 |
|
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break; |
353 |
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|
354 |
|
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case G_NCOMPONENTS: |
355 |
|
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if( the_type == STRING ){ |
356 |
|
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the_event->err_msg = |
357 |
|
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strdup("Global error. nComponents is not a double or an int.\n" ); |
358 |
|
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return 0; |
359 |
|
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} |
360 |
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|
361 |
|
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else if( the_type == DOUBLE ){ |
362 |
|
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n_components = (int)the_event->evt.asmt.rhs.dval; |
363 |
|
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components = new Component*[n_components]; |
364 |
|
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have_n_components = 1; |
365 |
|
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return 1; |
366 |
|
|
} |
367 |
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|
368 |
|
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else{ |
369 |
|
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n_components = the_event->evt.asmt.rhs.ival; |
370 |
|
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components = new Component*[n_components]; |
371 |
|
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have_n_components = 1; |
372 |
|
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return 1; |
373 |
|
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} |
374 |
|
|
break; |
375 |
mmeineke |
675 |
|
376 |
|
|
case G_NZCONSTRAINTS: |
377 |
|
|
if( the_type == STRING ){ |
378 |
|
|
the_event->err_msg = |
379 |
|
|
strdup("Global error. nZconstraints is not a double or an int.\n" ); |
380 |
|
|
return 0; |
381 |
|
|
} |
382 |
mmeineke |
377 |
|
383 |
mmeineke |
675 |
else if( the_type == DOUBLE ){ |
384 |
|
|
n_zConstraints = (int)the_event->evt.asmt.rhs.dval; |
385 |
|
|
zConstraints = new ZconStamp*[n_zConstraints]; |
386 |
|
|
have_n_zConstraints = 1; |
387 |
|
|
return 1; |
388 |
|
|
} |
389 |
|
|
|
390 |
|
|
else{ |
391 |
|
|
n_zConstraints = the_event->evt.asmt.rhs.ival; |
392 |
|
|
zConstraints = new ZconStamp*[n_zConstraints]; |
393 |
|
|
have_n_zConstraints = 1; |
394 |
|
|
return 1; |
395 |
|
|
} |
396 |
|
|
break; |
397 |
|
|
|
398 |
mmeineke |
377 |
case G_TARGETTEMP: |
399 |
|
|
switch( the_type ){ |
400 |
|
|
|
401 |
|
|
case STRING: |
402 |
|
|
the_event->err_msg = |
403 |
|
|
strdup( "Global error. targetTemp is not a double or int.\n" ); |
404 |
|
|
return 0; |
405 |
|
|
break; |
406 |
|
|
|
407 |
|
|
case DOUBLE: |
408 |
|
|
target_temp = the_event->evt.asmt.rhs.dval; |
409 |
|
|
have_target_temp = 1; |
410 |
|
|
return 1; |
411 |
|
|
break; |
412 |
|
|
|
413 |
|
|
case INT: |
414 |
|
|
target_temp = (double)the_event->evt.asmt.rhs.ival; |
415 |
|
|
have_target_temp = 1; |
416 |
|
|
return 1; |
417 |
|
|
break; |
418 |
|
|
|
419 |
|
|
default: |
420 |
|
|
the_event->err_msg = |
421 |
|
|
strdup( "Global error. targetTemp unrecognized.\n" ); |
422 |
|
|
return 0; |
423 |
|
|
break; |
424 |
|
|
} |
425 |
|
|
break; |
426 |
mmeineke |
855 |
|
427 |
|
|
case G_ORTHOBOXTOLERANCE: |
428 |
|
|
switch( the_type ){ |
429 |
|
|
|
430 |
|
|
case STRING: |
431 |
|
|
the_event->err_msg = |
432 |
|
|
strdup( "Global error. orthoBoxTolerance is not a double or int.\n" ); |
433 |
|
|
return 0; |
434 |
|
|
break; |
435 |
|
|
|
436 |
|
|
case DOUBLE: |
437 |
|
|
orthoBoxTolerance = the_event->evt.asmt.rhs.dval; |
438 |
|
|
have_target_temp = 1; |
439 |
|
|
return 1; |
440 |
|
|
break; |
441 |
|
|
|
442 |
|
|
case INT: |
443 |
|
|
orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival; |
444 |
|
|
have_target_temp = 1; |
445 |
|
|
return 1; |
446 |
|
|
break; |
447 |
|
|
|
448 |
|
|
default: |
449 |
|
|
the_event->err_msg = |
450 |
|
|
strdup( "Global error.orthoBoxTolerance unrecognized.\n" ); |
451 |
|
|
return 0; |
452 |
|
|
break; |
453 |
|
|
} |
454 |
|
|
break; |
455 |
mmeineke |
377 |
|
456 |
|
|
case G_ENSEMBLE: |
457 |
|
|
if( the_type == STRING ){ |
458 |
|
|
strcpy( ensemble, the_event->evt.asmt.rhs.sval ); |
459 |
|
|
have_ensemble = 1; |
460 |
|
|
return 1; |
461 |
|
|
} |
462 |
|
|
|
463 |
|
|
the_event->err_msg = |
464 |
|
|
strdup( "Global error. ensemble was not assigned to a string\n" ); |
465 |
|
|
return 0; |
466 |
|
|
break; |
467 |
|
|
|
468 |
|
|
case G_MIXINGRULE: |
469 |
|
|
if( the_type == STRING ){ |
470 |
|
|
strcpy( mixingRule, the_event->evt.asmt.rhs.sval ); |
471 |
|
|
return 1; |
472 |
|
|
} |
473 |
|
|
|
474 |
|
|
the_event->err_msg = |
475 |
|
|
strdup( "Global error. mixing rule was not assigned to a string\n" ); |
476 |
|
|
return 0; |
477 |
|
|
break; |
478 |
|
|
|
479 |
|
|
case G_DT: |
480 |
|
|
switch( the_type ){ |
481 |
|
|
|
482 |
|
|
case STRING: |
483 |
|
|
the_event->err_msg = |
484 |
|
|
strdup( "Global error. dt is not a double or int.\n" ); |
485 |
|
|
return 0; |
486 |
|
|
break; |
487 |
|
|
|
488 |
|
|
case DOUBLE: |
489 |
|
|
dt = the_event->evt.asmt.rhs.dval; |
490 |
|
|
have_dt = 1; |
491 |
|
|
return 1; |
492 |
|
|
break; |
493 |
|
|
|
494 |
|
|
case INT: |
495 |
|
|
dt = (double)the_event->evt.asmt.rhs.ival; |
496 |
|
|
have_dt = 1; |
497 |
|
|
return 1; |
498 |
|
|
break; |
499 |
|
|
|
500 |
|
|
default: |
501 |
|
|
the_event->err_msg = |
502 |
|
|
strdup( "Global error. dt unrecognized.\n" ); |
503 |
|
|
return 0; |
504 |
|
|
break; |
505 |
|
|
} |
506 |
|
|
break; |
507 |
|
|
|
508 |
|
|
case G_RUNTIME: |
509 |
|
|
switch( the_type ){ |
510 |
|
|
|
511 |
|
|
case STRING: |
512 |
|
|
the_event->err_msg = |
513 |
|
|
strdup( "Global error. runTime is not a double or int.\n" ); |
514 |
|
|
return 0; |
515 |
|
|
break; |
516 |
|
|
|
517 |
|
|
case DOUBLE: |
518 |
|
|
run_time = the_event->evt.asmt.rhs.dval; |
519 |
|
|
have_run_time = 1; |
520 |
|
|
return 1; |
521 |
|
|
break; |
522 |
|
|
|
523 |
|
|
case INT: |
524 |
|
|
run_time = (double)the_event->evt.asmt.rhs.ival; |
525 |
|
|
have_run_time = 1; |
526 |
|
|
return 1; |
527 |
|
|
break; |
528 |
|
|
|
529 |
|
|
default: |
530 |
|
|
the_event->err_msg = |
531 |
|
|
strdup( "Global error. runTime unrecognized.\n" ); |
532 |
|
|
return 0; |
533 |
|
|
break; |
534 |
|
|
} |
535 |
|
|
break; |
536 |
|
|
|
537 |
|
|
case G_INITIALCONFIG: |
538 |
|
|
if( the_type == STRING ){ |
539 |
|
|
strcpy( initial_config, the_event->evt.asmt.rhs.sval ); |
540 |
|
|
have_initial_config = 1; |
541 |
|
|
return 1; |
542 |
|
|
} |
543 |
|
|
|
544 |
|
|
the_event->err_msg = |
545 |
|
|
strdup( "Global error. initialConfig was not a string assignment.\n" ); |
546 |
|
|
return 0; |
547 |
|
|
break; |
548 |
|
|
|
549 |
|
|
case G_FINALCONFIG: |
550 |
|
|
if( the_type == STRING ){ |
551 |
|
|
strcpy( final_config, the_event->evt.asmt.rhs.sval ); |
552 |
|
|
have_final_config = 1; |
553 |
|
|
return 1; |
554 |
|
|
} |
555 |
|
|
|
556 |
|
|
the_event->err_msg = |
557 |
|
|
strdup( "Global error. finalConfig was not a string assignment.\n" ); |
558 |
|
|
return 0; |
559 |
|
|
break; |
560 |
|
|
|
561 |
|
|
case G_NMOL: |
562 |
|
|
switch( the_type ){ |
563 |
|
|
|
564 |
|
|
case STRING: |
565 |
|
|
the_event->err_msg = |
566 |
|
|
strdup( "Global error. nMol is not a double or int.\n" ); |
567 |
|
|
return 0; |
568 |
|
|
break; |
569 |
|
|
|
570 |
|
|
case DOUBLE: |
571 |
|
|
n_mol = (int)the_event->evt.asmt.rhs.dval; |
572 |
|
|
have_n_mol = 1; |
573 |
|
|
return 1; |
574 |
|
|
break; |
575 |
|
|
|
576 |
|
|
case INT: |
577 |
|
|
n_mol = the_event->evt.asmt.rhs.ival; |
578 |
|
|
have_n_mol = 1; |
579 |
|
|
return 1; |
580 |
|
|
break; |
581 |
|
|
|
582 |
|
|
default: |
583 |
|
|
the_event->err_msg = |
584 |
|
|
strdup( "Global error. nMol unrecognized.\n" ); |
585 |
|
|
return 0; |
586 |
|
|
break; |
587 |
|
|
} |
588 |
|
|
break; |
589 |
|
|
|
590 |
|
|
case G_DENSITY: |
591 |
|
|
switch( the_type ){ |
592 |
|
|
|
593 |
|
|
case STRING: |
594 |
|
|
the_event->err_msg = |
595 |
|
|
strdup( "Global error. density is not a double or int.\n" ); |
596 |
|
|
return 0; |
597 |
|
|
break; |
598 |
|
|
|
599 |
|
|
case DOUBLE: |
600 |
|
|
density = the_event->evt.asmt.rhs.dval; |
601 |
|
|
have_density = 1; |
602 |
|
|
return 1; |
603 |
|
|
break; |
604 |
|
|
|
605 |
|
|
case INT: |
606 |
|
|
density = (double)the_event->evt.asmt.rhs.ival; |
607 |
|
|
have_density = 1; |
608 |
|
|
return 1; |
609 |
|
|
break; |
610 |
|
|
|
611 |
|
|
default: |
612 |
|
|
the_event->err_msg = |
613 |
|
|
strdup( "Global error. density unrecognized.\n" ); |
614 |
|
|
return 0; |
615 |
|
|
break; |
616 |
|
|
} |
617 |
|
|
break; |
618 |
|
|
|
619 |
|
|
case G_BOX: |
620 |
|
|
switch( the_type ){ |
621 |
|
|
|
622 |
|
|
case STRING: |
623 |
|
|
the_event->err_msg = |
624 |
|
|
strdup( "Global error. box is not a double or int.\n" ); |
625 |
|
|
return 0; |
626 |
|
|
break; |
627 |
|
|
|
628 |
|
|
case DOUBLE: |
629 |
|
|
box = the_event->evt.asmt.rhs.dval; |
630 |
|
|
have_box = 1; |
631 |
|
|
return 1; |
632 |
|
|
break; |
633 |
|
|
|
634 |
|
|
case INT: |
635 |
|
|
box = (double)the_event->evt.asmt.rhs.ival; |
636 |
|
|
have_box = 1; |
637 |
|
|
return 1; |
638 |
|
|
break; |
639 |
|
|
|
640 |
|
|
default: |
641 |
|
|
the_event->err_msg = |
642 |
|
|
strdup( "Global error. box unrecognized.\n" ); |
643 |
|
|
return 0; |
644 |
|
|
break; |
645 |
|
|
} |
646 |
|
|
break; |
647 |
|
|
|
648 |
|
|
case G_BOXX: |
649 |
|
|
switch( the_type ){ |
650 |
|
|
|
651 |
|
|
case STRING: |
652 |
|
|
the_event->err_msg = |
653 |
|
|
strdup( "Global error. boxX is not a double or int.\n" ); |
654 |
|
|
return 0; |
655 |
|
|
break; |
656 |
|
|
|
657 |
|
|
case DOUBLE: |
658 |
|
|
box_x = the_event->evt.asmt.rhs.dval; |
659 |
|
|
have_box_x = 1; |
660 |
|
|
return 1; |
661 |
|
|
break; |
662 |
|
|
|
663 |
|
|
case INT: |
664 |
|
|
box_x = (double)the_event->evt.asmt.rhs.ival; |
665 |
|
|
have_box_x = 1; |
666 |
|
|
return 1; |
667 |
|
|
break; |
668 |
|
|
|
669 |
|
|
default: |
670 |
|
|
the_event->err_msg = |
671 |
|
|
strdup( "Global error. boxX unrecognized.\n" ); |
672 |
|
|
return 0; |
673 |
|
|
break; |
674 |
|
|
} |
675 |
|
|
break; |
676 |
|
|
|
677 |
|
|
case G_BOXY: |
678 |
|
|
switch( the_type ){ |
679 |
|
|
|
680 |
|
|
case STRING: |
681 |
|
|
the_event->err_msg = |
682 |
|
|
strdup( "Global error. boxY is not a double or int.\n" ); |
683 |
|
|
return 0; |
684 |
|
|
break; |
685 |
|
|
|
686 |
|
|
case DOUBLE: |
687 |
|
|
box_y = the_event->evt.asmt.rhs.dval; |
688 |
|
|
have_box_y = 1; |
689 |
|
|
return 1; |
690 |
|
|
break; |
691 |
|
|
|
692 |
|
|
case INT: |
693 |
|
|
box_y = (double)the_event->evt.asmt.rhs.ival; |
694 |
|
|
have_box_y = 1; |
695 |
|
|
return 1; |
696 |
|
|
break; |
697 |
|
|
|
698 |
|
|
default: |
699 |
|
|
the_event->err_msg = |
700 |
|
|
strdup( "Global error. boxY unrecognized.\n" ); |
701 |
|
|
return 0; |
702 |
|
|
break; |
703 |
|
|
} |
704 |
|
|
break; |
705 |
|
|
|
706 |
|
|
case G_BOXZ: |
707 |
|
|
switch( the_type ){ |
708 |
|
|
|
709 |
|
|
case STRING: |
710 |
|
|
the_event->err_msg = |
711 |
|
|
strdup( "Global error. boxZ is not a double or int.\n" ); |
712 |
|
|
return 0; |
713 |
|
|
break; |
714 |
|
|
|
715 |
|
|
case DOUBLE: |
716 |
|
|
box_z = the_event->evt.asmt.rhs.dval; |
717 |
|
|
have_box_z = 1; |
718 |
|
|
return 1; |
719 |
|
|
break; |
720 |
|
|
|
721 |
|
|
case INT: |
722 |
|
|
box_z = (double)the_event->evt.asmt.rhs.ival; |
723 |
|
|
have_box_z = 1; |
724 |
|
|
return 1; |
725 |
|
|
break; |
726 |
|
|
|
727 |
|
|
default: |
728 |
|
|
the_event->err_msg = |
729 |
|
|
strdup( "Global error. boxZ unrecognized.\n" ); |
730 |
|
|
return 0; |
731 |
|
|
break; |
732 |
|
|
} |
733 |
|
|
break; |
734 |
|
|
|
735 |
|
|
case G_SAMPLETIME: |
736 |
|
|
switch( the_type ){ |
737 |
|
|
|
738 |
|
|
case STRING: |
739 |
|
|
the_event->err_msg = |
740 |
|
|
strdup( "Global error. sampleTime is not a double or int.\n" ); |
741 |
|
|
return 0; |
742 |
|
|
break; |
743 |
|
|
|
744 |
|
|
case DOUBLE: |
745 |
|
|
sample_time = the_event->evt.asmt.rhs.dval; |
746 |
|
|
have_sample_time = 1; |
747 |
|
|
return 1; |
748 |
|
|
break; |
749 |
|
|
|
750 |
|
|
case INT: |
751 |
|
|
sample_time = (double)the_event->evt.asmt.rhs.ival; |
752 |
|
|
have_sample_time = 1; |
753 |
|
|
return 1; |
754 |
|
|
break; |
755 |
|
|
|
756 |
|
|
default: |
757 |
|
|
the_event->err_msg = |
758 |
|
|
strdup( "Global error. sampleTime unrecognized.\n" ); |
759 |
|
|
return 0; |
760 |
|
|
break; |
761 |
|
|
} |
762 |
|
|
break; |
763 |
|
|
|
764 |
|
|
case G_STATUSTIME: |
765 |
|
|
switch( the_type ){ |
766 |
|
|
|
767 |
|
|
case STRING: |
768 |
|
|
the_event->err_msg = |
769 |
|
|
strdup( "Global error. statusTime is not a double or int.\n" ); |
770 |
|
|
return 0; |
771 |
|
|
break; |
772 |
|
|
|
773 |
|
|
case DOUBLE: |
774 |
|
|
status_time = the_event->evt.asmt.rhs.dval; |
775 |
|
|
have_status_time = 1; |
776 |
|
|
return 1; |
777 |
|
|
break; |
778 |
|
|
|
779 |
|
|
case INT: |
780 |
|
|
status_time = (double)the_event->evt.asmt.rhs.ival; |
781 |
|
|
have_status_time = 1; |
782 |
|
|
return 1; |
783 |
|
|
break; |
784 |
|
|
|
785 |
|
|
default: |
786 |
|
|
the_event->err_msg = |
787 |
|
|
strdup( "Global error. statusTime unrecognized.\n" ); |
788 |
|
|
return 0; |
789 |
|
|
break; |
790 |
|
|
} |
791 |
|
|
break; |
792 |
|
|
|
793 |
mmeineke |
745 |
case G_RESETTIME: |
794 |
|
|
switch( the_type ){ |
795 |
|
|
|
796 |
|
|
case STRING: |
797 |
|
|
the_event->err_msg = |
798 |
|
|
strdup( "Global error. resetTime is not a double or int.\n" ); |
799 |
|
|
return 0; |
800 |
|
|
break; |
801 |
|
|
|
802 |
|
|
case DOUBLE: |
803 |
|
|
resetTime = the_event->evt.asmt.rhs.dval; |
804 |
|
|
have_reset_time = 1; |
805 |
|
|
return 1; |
806 |
|
|
break; |
807 |
|
|
|
808 |
|
|
case INT: |
809 |
|
|
resetTime = (double)the_event->evt.asmt.rhs.ival; |
810 |
|
|
have_reset_time = 1; |
811 |
|
|
return 1; |
812 |
|
|
break; |
813 |
|
|
|
814 |
|
|
default: |
815 |
|
|
the_event->err_msg = |
816 |
|
|
strdup( "Global error. resetTime unrecognized.\n" ); |
817 |
|
|
return 0; |
818 |
|
|
break; |
819 |
|
|
} |
820 |
|
|
break; |
821 |
|
|
|
822 |
tim |
689 |
case G_THERMALTIME: |
823 |
mmeineke |
377 |
switch( the_type ){ |
824 |
|
|
|
825 |
|
|
case STRING: |
826 |
|
|
the_event->err_msg = |
827 |
|
|
strdup( "Global error. thermalTime is not a double or int.\n" ); |
828 |
|
|
return 0; |
829 |
|
|
break; |
830 |
|
|
|
831 |
|
|
case DOUBLE: |
832 |
|
|
thermal_time = the_event->evt.asmt.rhs.dval; |
833 |
|
|
have_thermal_time = 1; |
834 |
|
|
return 1; |
835 |
|
|
break; |
836 |
|
|
|
837 |
|
|
case INT: |
838 |
|
|
thermal_time = (double)the_event->evt.asmt.rhs.ival; |
839 |
|
|
have_thermal_time = 1; |
840 |
|
|
return 1; |
841 |
|
|
break; |
842 |
|
|
|
843 |
|
|
default: |
844 |
|
|
the_event->err_msg = |
845 |
|
|
strdup( "Global error. thermalTime unrecognized.\n" ); |
846 |
|
|
return 0; |
847 |
|
|
break; |
848 |
|
|
} |
849 |
|
|
break; |
850 |
gezelter |
957 |
|
851 |
|
|
case G_LJRCUT: |
852 |
|
|
switch( the_type ){ |
853 |
|
|
|
854 |
|
|
case STRING: |
855 |
|
|
the_event->err_msg = |
856 |
|
|
strdup( "Global error. LJrcut is not a double or int.\n" ); |
857 |
|
|
return 0; |
858 |
|
|
break; |
859 |
|
|
|
860 |
|
|
case DOUBLE: |
861 |
|
|
LJrcut = the_event->evt.asmt.rhs.dval; |
862 |
|
|
have_ljrcut = 1; |
863 |
|
|
return 1; |
864 |
|
|
break; |
865 |
|
|
|
866 |
|
|
case INT: |
867 |
|
|
LJrcut = (double)the_event->evt.asmt.rhs.ival; |
868 |
|
|
have_ljrcut = 1; |
869 |
|
|
return 1; |
870 |
|
|
break; |
871 |
|
|
|
872 |
|
|
default: |
873 |
|
|
the_event->err_msg = |
874 |
|
|
strdup( "Global error. LJrcut unrecognized.\n" ); |
875 |
|
|
return 0; |
876 |
|
|
break; |
877 |
|
|
} |
878 |
|
|
break; |
879 |
mmeineke |
377 |
|
880 |
gezelter |
394 |
case G_ECR: |
881 |
mmeineke |
377 |
switch( the_type ){ |
882 |
|
|
|
883 |
|
|
case STRING: |
884 |
|
|
the_event->err_msg = |
885 |
gezelter |
394 |
strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" ); |
886 |
mmeineke |
377 |
return 0; |
887 |
|
|
break; |
888 |
|
|
|
889 |
|
|
case DOUBLE: |
890 |
gezelter |
394 |
ecr = the_event->evt.asmt.rhs.dval; |
891 |
|
|
have_ecr = 1; |
892 |
mmeineke |
377 |
return 1; |
893 |
|
|
break; |
894 |
|
|
|
895 |
|
|
case INT: |
896 |
gezelter |
394 |
ecr = (double)the_event->evt.asmt.rhs.ival; |
897 |
|
|
have_ecr = 1; |
898 |
mmeineke |
377 |
return 1; |
899 |
|
|
break; |
900 |
|
|
|
901 |
|
|
default: |
902 |
|
|
the_event->err_msg = |
903 |
gezelter |
394 |
strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" ); |
904 |
mmeineke |
377 |
return 0; |
905 |
|
|
break; |
906 |
|
|
} |
907 |
|
|
break; |
908 |
gezelter |
394 |
|
909 |
|
|
case G_EST: |
910 |
|
|
switch( the_type ){ |
911 |
|
|
|
912 |
|
|
case STRING: |
913 |
|
|
the_event->err_msg = |
914 |
|
|
strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" ); |
915 |
|
|
return 0; |
916 |
|
|
break; |
917 |
|
|
|
918 |
|
|
case DOUBLE: |
919 |
|
|
est = the_event->evt.asmt.rhs.dval; |
920 |
|
|
have_est = 1; |
921 |
|
|
return 1; |
922 |
|
|
break; |
923 |
|
|
|
924 |
|
|
case INT: |
925 |
|
|
est = (double)the_event->evt.asmt.rhs.ival; |
926 |
|
|
have_est = 1; |
927 |
|
|
return 1; |
928 |
|
|
break; |
929 |
|
|
|
930 |
|
|
default: |
931 |
|
|
the_event->err_msg = |
932 |
|
|
strdup( "Global error. electrostaticSkinThickness unrecognized.\n" ); |
933 |
|
|
return 0; |
934 |
|
|
break; |
935 |
|
|
} |
936 |
|
|
break; |
937 |
mmeineke |
377 |
|
938 |
|
|
case G_DIELECTRIC: |
939 |
|
|
switch( the_type ){ |
940 |
|
|
|
941 |
|
|
case STRING: |
942 |
|
|
the_event->err_msg = |
943 |
|
|
strdup( "Global error. dielectric is not a double or int.\n" ); |
944 |
|
|
return 0; |
945 |
|
|
break; |
946 |
|
|
|
947 |
|
|
case DOUBLE: |
948 |
|
|
dielectric = the_event->evt.asmt.rhs.dval; |
949 |
|
|
have_dielectric = 1; |
950 |
|
|
return 1; |
951 |
|
|
break; |
952 |
|
|
|
953 |
|
|
case INT: |
954 |
|
|
dielectric = (double)the_event->evt.asmt.rhs.ival; |
955 |
|
|
have_dielectric = 1; |
956 |
|
|
return 1; |
957 |
|
|
break; |
958 |
|
|
|
959 |
|
|
default: |
960 |
|
|
the_event->err_msg = |
961 |
|
|
strdup( "Global error. dielectric unrecognized.\n" ); |
962 |
|
|
return 0; |
963 |
|
|
break; |
964 |
|
|
} |
965 |
|
|
break; |
966 |
|
|
|
967 |
|
|
case G_TEMPSET: |
968 |
|
|
if( the_type == STRING ){ |
969 |
|
|
|
970 |
gezelter |
465 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; |
971 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; |
972 |
mmeineke |
377 |
else{ |
973 |
|
|
the_event->err_msg = |
974 |
|
|
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
975 |
|
|
return 0; |
976 |
|
|
} |
977 |
|
|
have_tempSet = 1; |
978 |
|
|
return 1; |
979 |
|
|
} |
980 |
|
|
|
981 |
|
|
the_event->err_msg = |
982 |
|
|
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
983 |
|
|
return 0; |
984 |
|
|
break; |
985 |
mmeineke |
811 |
|
986 |
|
|
case G_USEINITTIME: |
987 |
|
|
if( the_type == STRING ){ |
988 |
|
|
|
989 |
|
|
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1; |
990 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0; |
991 |
|
|
else{ |
992 |
|
|
the_event->err_msg = |
993 |
|
|
strdup( "Global error. useInitTime was not \"true\" or \"false\".\n" ); |
994 |
|
|
return 0; |
995 |
|
|
} |
996 |
|
|
return 1; |
997 |
|
|
} |
998 |
mmeineke |
377 |
|
999 |
mmeineke |
811 |
the_event->err_msg = |
1000 |
|
|
strdup( "Global error. useInitTime was not \"true\" or \"false\".\n" ); |
1001 |
|
|
return 0; |
1002 |
|
|
break; |
1003 |
mmeineke |
855 |
|
1004 |
|
|
case G_USEINIT_XS_STATE: |
1005 |
|
|
if( the_type == STRING ){ |
1006 |
|
|
|
1007 |
|
|
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) |
1008 |
|
|
useInitXSstate = 1; |
1009 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) |
1010 |
|
|
useInitXSstate = 0; |
1011 |
|
|
else{ |
1012 |
|
|
the_event->err_msg = |
1013 |
|
|
strdup( "Global error. useInitExtendedSystemState was not \"true\" or \"false\".\n" ); |
1014 |
|
|
return 0; |
1015 |
|
|
} |
1016 |
|
|
return 1; |
1017 |
|
|
} |
1018 |
mmeineke |
811 |
|
1019 |
mmeineke |
855 |
the_event->err_msg = |
1020 |
|
|
strdup( "Global error. useInitExtendedSystemState was not \"true\" or \"false\".\n" ); |
1021 |
|
|
return 0; |
1022 |
|
|
break; |
1023 |
|
|
|
1024 |
mmeineke |
377 |
case G_USEPBC: |
1025 |
|
|
if( the_type == STRING ){ |
1026 |
|
|
|
1027 |
gezelter |
465 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; |
1028 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
1029 |
mmeineke |
377 |
else{ |
1030 |
|
|
the_event->err_msg = |
1031 |
gezelter |
394 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
1032 |
mmeineke |
377 |
return 0; |
1033 |
|
|
} |
1034 |
|
|
return 1; |
1035 |
|
|
} |
1036 |
|
|
|
1037 |
|
|
the_event->err_msg = |
1038 |
gezelter |
394 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
1039 |
mmeineke |
377 |
return 0; |
1040 |
|
|
break; |
1041 |
gezelter |
394 |
|
1042 |
|
|
case G_USERF: |
1043 |
|
|
if( the_type == STRING ){ |
1044 |
|
|
|
1045 |
gezelter |
465 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
1046 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
1047 |
gezelter |
394 |
else{ |
1048 |
|
|
the_event->err_msg = |
1049 |
|
|
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
1050 |
|
|
return 0; |
1051 |
|
|
} |
1052 |
|
|
return 1; |
1053 |
|
|
} |
1054 |
|
|
|
1055 |
|
|
the_event->err_msg = |
1056 |
|
|
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
1057 |
|
|
return 0; |
1058 |
|
|
break; |
1059 |
|
|
|
1060 |
gezelter |
465 |
case G_TARGETPRESSURE: |
1061 |
|
|
switch( the_type ){ |
1062 |
|
|
|
1063 |
|
|
case STRING: |
1064 |
|
|
the_event->err_msg = |
1065 |
|
|
strdup( "Global error. targetPressure is not a double or int.\n" ); |
1066 |
|
|
return 0; |
1067 |
|
|
break; |
1068 |
|
|
|
1069 |
|
|
case DOUBLE: |
1070 |
|
|
target_pressure = the_event->evt.asmt.rhs.dval; |
1071 |
|
|
have_target_pressure = 1; |
1072 |
|
|
return 1; |
1073 |
|
|
break; |
1074 |
|
|
|
1075 |
|
|
case INT: |
1076 |
|
|
target_pressure = (double)the_event->evt.asmt.rhs.ival; |
1077 |
|
|
have_target_pressure = 1; |
1078 |
|
|
return 1; |
1079 |
|
|
break; |
1080 |
|
|
|
1081 |
|
|
default: |
1082 |
|
|
the_event->err_msg = |
1083 |
|
|
strdup( "Global error. targetPressure unrecognized.\n" ); |
1084 |
|
|
return 0; |
1085 |
|
|
break; |
1086 |
|
|
} |
1087 |
|
|
break; |
1088 |
gezelter |
394 |
|
1089 |
gezelter |
481 |
case G_TAUTHERMOSTAT: |
1090 |
gezelter |
474 |
switch( the_type ){ |
1091 |
|
|
|
1092 |
|
|
case STRING: |
1093 |
|
|
the_event->err_msg = |
1094 |
gezelter |
481 |
strdup( "Global error. tauThermostat is not a double or int.\n" ); |
1095 |
gezelter |
474 |
return 0; |
1096 |
|
|
break; |
1097 |
|
|
|
1098 |
|
|
case DOUBLE: |
1099 |
gezelter |
481 |
tau_thermostat = the_event->evt.asmt.rhs.dval; |
1100 |
|
|
have_tau_thermostat = 1; |
1101 |
gezelter |
474 |
return 1; |
1102 |
|
|
break; |
1103 |
|
|
|
1104 |
|
|
case INT: |
1105 |
gezelter |
481 |
tau_thermostat = (double)the_event->evt.asmt.rhs.ival; |
1106 |
|
|
have_tau_thermostat = 1; |
1107 |
gezelter |
474 |
return 1; |
1108 |
|
|
break; |
1109 |
|
|
|
1110 |
|
|
default: |
1111 |
|
|
the_event->err_msg = |
1112 |
gezelter |
481 |
strdup( "Global error. tauThermostat unrecognized.\n" ); |
1113 |
gezelter |
474 |
return 0; |
1114 |
|
|
break; |
1115 |
|
|
} |
1116 |
|
|
break; |
1117 |
|
|
|
1118 |
gezelter |
481 |
case G_TAUBAROSTAT: |
1119 |
|
|
switch( the_type ){ |
1120 |
|
|
|
1121 |
|
|
case STRING: |
1122 |
|
|
the_event->err_msg = |
1123 |
|
|
strdup( "Global error. tauBarostat is not a double or int.\n" ); |
1124 |
|
|
return 0; |
1125 |
|
|
break; |
1126 |
|
|
|
1127 |
|
|
case DOUBLE: |
1128 |
|
|
tau_barostat = the_event->evt.asmt.rhs.dval; |
1129 |
|
|
have_tau_barostat = 1; |
1130 |
|
|
return 1; |
1131 |
|
|
break; |
1132 |
|
|
|
1133 |
|
|
case INT: |
1134 |
|
|
tau_barostat = (double)the_event->evt.asmt.rhs.ival; |
1135 |
|
|
have_tau_barostat = 1; |
1136 |
|
|
return 1; |
1137 |
|
|
break; |
1138 |
|
|
|
1139 |
|
|
default: |
1140 |
|
|
the_event->err_msg = |
1141 |
|
|
strdup( "Global error. tauBarostat unrecognized.\n" ); |
1142 |
|
|
return 0; |
1143 |
|
|
break; |
1144 |
|
|
} |
1145 |
|
|
break; |
1146 |
tim |
659 |
|
1147 |
tim |
689 |
case G_ZCONSTIME: |
1148 |
tim |
659 |
switch( the_type ){ |
1149 |
|
|
|
1150 |
|
|
case STRING: |
1151 |
|
|
the_event->err_msg = |
1152 |
|
|
strdup( "Global error. zcons_time is not a double or int.\n" ); |
1153 |
|
|
return 0; |
1154 |
|
|
break; |
1155 |
|
|
|
1156 |
|
|
case DOUBLE: |
1157 |
|
|
zcons_time = the_event->evt.asmt.rhs.dval; |
1158 |
tim |
682 |
have_zcons_time = 1; |
1159 |
tim |
659 |
return 1; |
1160 |
|
|
break; |
1161 |
|
|
|
1162 |
|
|
case INT: |
1163 |
|
|
zcons_time = (double)the_event->evt.asmt.rhs.ival; |
1164 |
tim |
682 |
have_zcons_time = 1; |
1165 |
tim |
659 |
return 1; |
1166 |
|
|
break; |
1167 |
|
|
|
1168 |
|
|
default: |
1169 |
|
|
the_event->err_msg = |
1170 |
|
|
strdup( "Global error. zcons_time unrecognized.\n" ); |
1171 |
|
|
return 0; |
1172 |
|
|
break; |
1173 |
|
|
} |
1174 |
|
|
break; |
1175 |
tim |
682 |
|
1176 |
tim |
689 |
case G_ZCONSTOL: |
1177 |
tim |
682 |
switch( the_type ){ |
1178 |
|
|
|
1179 |
|
|
case STRING: |
1180 |
|
|
the_event->err_msg = |
1181 |
|
|
strdup( "Global error. zcons_tol is not a double or int.\n" ); |
1182 |
|
|
return 0; |
1183 |
|
|
break; |
1184 |
|
|
|
1185 |
|
|
case DOUBLE: |
1186 |
|
|
zcons_tol = the_event->evt.asmt.rhs.dval; |
1187 |
|
|
have_zcons_tol = 1; |
1188 |
|
|
return 1; |
1189 |
|
|
break; |
1190 |
|
|
|
1191 |
|
|
case INT: |
1192 |
|
|
zcons_tol = (double)the_event->evt.asmt.rhs.ival; |
1193 |
|
|
have_zcons_tol = 1; |
1194 |
|
|
return 1; |
1195 |
|
|
break; |
1196 |
|
|
|
1197 |
|
|
default: |
1198 |
|
|
the_event->err_msg = |
1199 |
|
|
strdup( "Global error. zcons_ol unrecognized.\n" ); |
1200 |
|
|
return 0; |
1201 |
|
|
break; |
1202 |
|
|
} |
1203 |
|
|
break; |
1204 |
tim |
659 |
|
1205 |
tim |
699 |
case G_ZCONSFORCEPOLICY: |
1206 |
|
|
switch( the_type ){ |
1207 |
|
|
|
1208 |
|
|
case STRING: |
1209 |
|
|
strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval); |
1210 |
gezelter |
481 |
|
1211 |
tim |
699 |
for(int i = 0; zconsForcePolicy[i] != '\0'; i++) |
1212 |
|
|
{ |
1213 |
|
|
zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); |
1214 |
|
|
} |
1215 |
|
|
have_zcons_force_policy = 1; |
1216 |
|
|
return 1; |
1217 |
|
|
break; |
1218 |
|
|
|
1219 |
|
|
case DOUBLE: |
1220 |
|
|
the_event->err_msg = |
1221 |
|
|
strdup( "Global error. zconsForcePolicy is not a double or int.\n" ); |
1222 |
|
|
return 0; |
1223 |
|
|
break; |
1224 |
|
|
|
1225 |
|
|
case INT: |
1226 |
|
|
the_event->err_msg = |
1227 |
|
|
strdup( "Global error. zconsForcePolicy is not a double or int.\n" ); |
1228 |
|
|
return 0; |
1229 |
|
|
break; |
1230 |
|
|
|
1231 |
|
|
default: |
1232 |
|
|
the_event->err_msg = |
1233 |
|
|
strdup( "Global error. zconsForcePolicy unrecognized.\n" ); |
1234 |
|
|
return 0; |
1235 |
|
|
break; |
1236 |
|
|
} |
1237 |
|
|
break; |
1238 |
tim |
1091 |
|
1239 |
|
|
case G_ZCONSGAP: |
1240 |
|
|
switch( the_type ){ |
1241 |
|
|
|
1242 |
|
|
case STRING: |
1243 |
|
|
the_event->err_msg = |
1244 |
|
|
strdup( "Global error. zcons_gap is not a double or int.\n" ); |
1245 |
|
|
return 0; |
1246 |
|
|
break; |
1247 |
|
|
|
1248 |
|
|
case DOUBLE: |
1249 |
|
|
zcons_gap = the_event->evt.asmt.rhs.dval; |
1250 |
|
|
have_zcons_gap= 1; |
1251 |
|
|
return 1; |
1252 |
|
|
break; |
1253 |
|
|
|
1254 |
|
|
case INT: |
1255 |
|
|
zcons_gap= (double)the_event->evt.asmt.rhs.ival; |
1256 |
|
|
have_zcons_gap= 1; |
1257 |
|
|
return 1; |
1258 |
|
|
break; |
1259 |
|
|
|
1260 |
|
|
default: |
1261 |
|
|
the_event->err_msg = |
1262 |
|
|
strdup( "Global error. zcons_gap unrecognized.\n" ); |
1263 |
|
|
return 0; |
1264 |
|
|
break; |
1265 |
|
|
} |
1266 |
|
|
break; |
1267 |
tim |
1031 |
|
1268 |
tim |
1091 |
case G_ZCONSFIXTIME: |
1269 |
|
|
switch( the_type ){ |
1270 |
|
|
|
1271 |
|
|
case STRING: |
1272 |
|
|
the_event->err_msg = |
1273 |
|
|
strdup( "Global error. zcons_fixtime is not a double or int.\n" ); |
1274 |
|
|
return 0; |
1275 |
|
|
break; |
1276 |
|
|
|
1277 |
|
|
case DOUBLE: |
1278 |
|
|
zcons_fixtime= the_event->evt.asmt.rhs.dval; |
1279 |
|
|
have_zcons_fixtime= 1; |
1280 |
|
|
return 1; |
1281 |
|
|
break; |
1282 |
|
|
|
1283 |
|
|
case INT: |
1284 |
|
|
zcons_fixtime= (double)the_event->evt.asmt.rhs.ival; |
1285 |
|
|
have_zcons_fixtime= 1; |
1286 |
|
|
return 1; |
1287 |
|
|
break; |
1288 |
|
|
|
1289 |
|
|
default: |
1290 |
|
|
the_event->err_msg = |
1291 |
|
|
strdup( "Global error. zcons_fixtime unrecognized.\n" ); |
1292 |
|
|
return 0; |
1293 |
|
|
break; |
1294 |
|
|
} |
1295 |
|
|
break; |
1296 |
|
|
|
1297 |
tim |
1031 |
case G_MINIMIZER: |
1298 |
|
|
switch( the_type ){ |
1299 |
|
|
|
1300 |
|
|
case STRING: |
1301 |
|
|
strcpy(minimizer_name, the_event->evt.asmt.rhs.sval); |
1302 |
|
|
|
1303 |
|
|
for(int i = 0; zconsForcePolicy[i] != '\0'; i++){ |
1304 |
|
|
zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); |
1305 |
|
|
} |
1306 |
|
|
have_minimizer= 1; |
1307 |
|
|
return 1; |
1308 |
|
|
break; |
1309 |
|
|
|
1310 |
|
|
case DOUBLE: |
1311 |
|
|
the_event->err_msg = |
1312 |
|
|
strdup( "Global error. minimizer_name is not a double or int.\n" ); |
1313 |
|
|
return 0; |
1314 |
|
|
break; |
1315 |
|
|
|
1316 |
|
|
case INT: |
1317 |
|
|
the_event->err_msg = |
1318 |
|
|
strdup( "Global error. minimizer_name is not a double or int.\n" ); |
1319 |
|
|
return 0; |
1320 |
|
|
break; |
1321 |
|
|
|
1322 |
|
|
default: |
1323 |
|
|
the_event->err_msg = |
1324 |
|
|
strdup( "Global error. minimizer_name unrecognized.\n" ); |
1325 |
|
|
return 0; |
1326 |
|
|
break; |
1327 |
|
|
} |
1328 |
|
|
break; |
1329 |
|
|
|
1330 |
|
|
case G_MIN_MAXITER: |
1331 |
|
|
switch( the_type ){ |
1332 |
|
|
|
1333 |
|
|
case STRING: |
1334 |
|
|
the_event->err_msg = |
1335 |
|
|
strdup( "Global error. minimizer_maxiteration is not a double or int.\n" ); |
1336 |
|
|
return 1; |
1337 |
|
|
break; |
1338 |
|
|
|
1339 |
|
|
case DOUBLE: |
1340 |
|
|
minimizer_maxiteration = the_event->evt.asmt.rhs.dval; |
1341 |
|
|
have_minimizer_maxiteration = 1; |
1342 |
|
|
return 1; |
1343 |
|
|
break; |
1344 |
|
|
|
1345 |
|
|
case INT: |
1346 |
|
|
minimizer_maxiteration = the_event->evt.asmt.rhs.ival; |
1347 |
|
|
have_minimizer_maxiteration = 1; |
1348 |
|
|
return 1; |
1349 |
|
|
break; |
1350 |
|
|
|
1351 |
|
|
default: |
1352 |
|
|
the_event->err_msg = |
1353 |
|
|
strdup( "Global error. minimizer_maxiteration unrecognized.\n" ); |
1354 |
|
|
return 0; |
1355 |
|
|
break; |
1356 |
|
|
} |
1357 |
|
|
break; |
1358 |
|
|
|
1359 |
|
|
case G_MIN_WRITEFRQ: |
1360 |
|
|
switch( the_type ){ |
1361 |
|
|
|
1362 |
|
|
case STRING: |
1363 |
|
|
the_event->err_msg = |
1364 |
|
|
strdup( "Global error. minimizer_writefrq is not a double or int.\n" ); |
1365 |
|
|
return 1; |
1366 |
|
|
break; |
1367 |
|
|
|
1368 |
|
|
case DOUBLE: |
1369 |
|
|
minimizer_writefrq= the_event->evt.asmt.rhs.dval; |
1370 |
|
|
have_minimizer_writefrq = 1; |
1371 |
|
|
return 1; |
1372 |
|
|
break; |
1373 |
|
|
|
1374 |
|
|
case INT: |
1375 |
|
|
minimizer_writefrq= the_event->evt.asmt.rhs.ival; |
1376 |
|
|
have_minimizer_writefrq = 1; |
1377 |
|
|
return 1; |
1378 |
|
|
break; |
1379 |
|
|
|
1380 |
|
|
default: |
1381 |
|
|
the_event->err_msg = |
1382 |
|
|
strdup( "Global error. minimizer_writefrq unrecognized.\n" ); |
1383 |
|
|
return 0; |
1384 |
|
|
break; |
1385 |
|
|
} |
1386 |
|
|
break; |
1387 |
|
|
|
1388 |
tim |
1066 |
case G_MIN_STEPSIZE: |
1389 |
tim |
1031 |
switch( the_type ){ |
1390 |
|
|
|
1391 |
|
|
case STRING: |
1392 |
|
|
the_event->err_msg = |
1393 |
|
|
strdup( "Global error. minimizer_resetfrq is not a double or int.\n" ); |
1394 |
|
|
return 1; |
1395 |
|
|
break; |
1396 |
|
|
|
1397 |
|
|
case DOUBLE: |
1398 |
tim |
1066 |
minimizer_stepsize= the_event->evt.asmt.rhs.dval; |
1399 |
|
|
have_minimizer_stepsize = 1; |
1400 |
tim |
1031 |
return 1; |
1401 |
|
|
break; |
1402 |
|
|
|
1403 |
|
|
case INT: |
1404 |
tim |
1066 |
minimizer_stepsize= the_event->evt.asmt.rhs.ival; |
1405 |
|
|
have_minimizer_stepsize = 1; |
1406 |
tim |
1031 |
return 1; |
1407 |
|
|
break; |
1408 |
|
|
|
1409 |
|
|
default: |
1410 |
|
|
the_event->err_msg = |
1411 |
|
|
strdup( "Global error. minimizer_resetfrq unrecognized.\n" ); |
1412 |
|
|
return 0; |
1413 |
|
|
break; |
1414 |
|
|
} |
1415 |
|
|
break; |
1416 |
|
|
|
1417 |
|
|
case G_MIN_FTOL: |
1418 |
|
|
switch( the_type ){ |
1419 |
|
|
|
1420 |
|
|
case STRING: |
1421 |
|
|
the_event->err_msg = |
1422 |
|
|
strdup( "Global error. minimizer_ftol is not a double or int.\n" ); |
1423 |
|
|
return 1; |
1424 |
|
|
break; |
1425 |
|
|
|
1426 |
|
|
case DOUBLE: |
1427 |
|
|
minimizer_ftol= the_event->evt.asmt.rhs.dval; |
1428 |
|
|
have_minimizer_ftol = 1; |
1429 |
|
|
return 1; |
1430 |
|
|
break; |
1431 |
|
|
|
1432 |
|
|
case INT: |
1433 |
|
|
minimizer_ftol= the_event->evt.asmt.rhs.ival; |
1434 |
|
|
have_minimizer_ftol = 1; |
1435 |
|
|
return 1; |
1436 |
|
|
break; |
1437 |
|
|
|
1438 |
|
|
default: |
1439 |
|
|
the_event->err_msg = |
1440 |
|
|
strdup( "Global error. minimizer_ftol unrecognized.\n" ); |
1441 |
|
|
return 0; |
1442 |
|
|
break; |
1443 |
|
|
} |
1444 |
|
|
break; |
1445 |
|
|
|
1446 |
|
|
case G_MIN_GTOL: |
1447 |
|
|
switch( the_type ){ |
1448 |
|
|
|
1449 |
|
|
case STRING: |
1450 |
|
|
the_event->err_msg = |
1451 |
|
|
strdup( "Global error. minimizer_gtol is not a double or int.\n" ); |
1452 |
|
|
return 1; |
1453 |
|
|
break; |
1454 |
|
|
|
1455 |
|
|
case DOUBLE: |
1456 |
|
|
minimizer_gtol= the_event->evt.asmt.rhs.dval; |
1457 |
|
|
have_minimizer_gtol = 1; |
1458 |
|
|
return 1; |
1459 |
|
|
break; |
1460 |
|
|
|
1461 |
|
|
case INT: |
1462 |
|
|
minimizer_gtol= the_event->evt.asmt.rhs.ival; |
1463 |
|
|
have_minimizer_gtol = 1; |
1464 |
|
|
return 1; |
1465 |
|
|
break; |
1466 |
|
|
|
1467 |
|
|
default: |
1468 |
|
|
the_event->err_msg = |
1469 |
|
|
strdup( "Global error. minimizer_gtol unrecognized.\n" ); |
1470 |
|
|
return 0; |
1471 |
|
|
break; |
1472 |
|
|
} |
1473 |
|
|
break; |
1474 |
|
|
|
1475 |
|
|
case G_MIN_LSMAXITER: |
1476 |
|
|
switch( the_type ){ |
1477 |
|
|
|
1478 |
|
|
case STRING: |
1479 |
|
|
the_event->err_msg = |
1480 |
|
|
strdup( "Global error. minimizer_ls_maxiteration is not a double or int.\n" ); |
1481 |
|
|
return 1; |
1482 |
|
|
break; |
1483 |
|
|
|
1484 |
|
|
case DOUBLE: |
1485 |
|
|
minimizer_ls_maxiteration = the_event->evt.asmt.rhs.dval; |
1486 |
|
|
have_minimizer_ls_maxiteration = 1; |
1487 |
|
|
return 1; |
1488 |
|
|
break; |
1489 |
|
|
|
1490 |
|
|
case INT: |
1491 |
|
|
minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival; |
1492 |
|
|
have_minimizer_ls_maxiteration = 1; |
1493 |
|
|
return 1; |
1494 |
|
|
break; |
1495 |
|
|
|
1496 |
|
|
default: |
1497 |
|
|
the_event->err_msg = |
1498 |
|
|
strdup( "Global error. minimizer_ls_maxiteration unrecognized.\n" ); |
1499 |
|
|
return 0; |
1500 |
|
|
break; |
1501 |
|
|
} |
1502 |
|
|
break; |
1503 |
|
|
|
1504 |
|
|
case G_MIN_LSTOL: |
1505 |
|
|
switch( the_type ){ |
1506 |
|
|
|
1507 |
|
|
case STRING: |
1508 |
|
|
the_event->err_msg = |
1509 |
|
|
strdup( "Global error. minimizer_ls_tol is not a double or int.\n" ); |
1510 |
|
|
return 1; |
1511 |
|
|
break; |
1512 |
|
|
|
1513 |
|
|
case DOUBLE: |
1514 |
|
|
minimizer_ls_tol= the_event->evt.asmt.rhs.dval; |
1515 |
|
|
have_minimizer_ls_tol = 1; |
1516 |
|
|
return 1; |
1517 |
|
|
break; |
1518 |
|
|
|
1519 |
|
|
case INT: |
1520 |
|
|
minimizer_ls_tol= the_event->evt.asmt.rhs.ival; |
1521 |
|
|
have_minimizer_ls_tol = 1; |
1522 |
|
|
return 1; |
1523 |
|
|
break; |
1524 |
|
|
|
1525 |
|
|
default: |
1526 |
|
|
the_event->err_msg = |
1527 |
|
|
strdup( "Global error. minimizer_ls_tol unrecognized.\n" ); |
1528 |
|
|
return 0; |
1529 |
|
|
break; |
1530 |
|
|
} |
1531 |
|
|
break; |
1532 |
|
|
|
1533 |
mmeineke |
655 |
// add more token cases here. |
1534 |
tim |
704 |
case G_SEED: |
1535 |
|
|
switch( the_type ){ |
1536 |
|
|
|
1537 |
|
|
case STRING: |
1538 |
|
|
the_event->err_msg = |
1539 |
|
|
strdup( "Global error. seed is not a string.\n" ); |
1540 |
|
|
return 0; |
1541 |
|
|
return 0; |
1542 |
|
|
break; |
1543 |
|
|
|
1544 |
|
|
case DOUBLE: |
1545 |
|
|
have_seed = 1; |
1546 |
|
|
seed = (int)the_event->evt.asmt.rhs.dval; |
1547 |
|
|
return 1; |
1548 |
|
|
break; |
1549 |
|
|
|
1550 |
|
|
case INT: |
1551 |
|
|
have_seed = 1; |
1552 |
|
|
seed = the_event->evt.asmt.rhs.ival ; |
1553 |
|
|
return 1; |
1554 |
|
|
break; |
1555 |
|
|
|
1556 |
|
|
default: |
1557 |
|
|
the_event->err_msg = |
1558 |
|
|
strdup( "Global error. seed unrecognized.\n" ); |
1559 |
|
|
return 0; |
1560 |
|
|
break; |
1561 |
|
|
} |
1562 |
|
|
break; |
1563 |
|
|
// add more token cases here. |
1564 |
mmeineke |
655 |
|
1565 |
mmeineke |
377 |
} |
1566 |
|
|
} |
1567 |
|
|
|
1568 |
|
|
switch( the_type ){ |
1569 |
|
|
|
1570 |
|
|
case STRING: |
1571 |
|
|
sprintf( err, |
1572 |
|
|
"Global error. Unrecognized assignment:\n" |
1573 |
|
|
"\t-> %s = %s\n", |
1574 |
|
|
lhs, the_event->evt.asmt.rhs.sval ); |
1575 |
|
|
break; |
1576 |
|
|
|
1577 |
|
|
case DOUBLE: |
1578 |
|
|
sprintf( err, |
1579 |
|
|
"Global error. Unrecognized assignment:\n" |
1580 |
|
|
"\t-> %s = %lf\n", |
1581 |
|
|
lhs, the_event->evt.asmt.rhs.dval ); |
1582 |
|
|
break; |
1583 |
|
|
|
1584 |
|
|
case INT: |
1585 |
|
|
sprintf( err, |
1586 |
|
|
"Global error. Unrecognized assignment:\n" |
1587 |
|
|
"\t-> %s = %d\n", |
1588 |
|
|
lhs, the_event->evt.asmt.rhs.ival ); |
1589 |
|
|
break; |
1590 |
|
|
|
1591 |
|
|
default: |
1592 |
|
|
sprintf( err, |
1593 |
|
|
"Global error. Unrecognized assignment:\n" |
1594 |
|
|
"\t-> %s = ?\n", |
1595 |
|
|
lhs ); |
1596 |
|
|
break; |
1597 |
|
|
} |
1598 |
|
|
|
1599 |
|
|
the_event->err_msg = strdup( err ); |
1600 |
|
|
return 0; |
1601 |
|
|
} |
1602 |
|
|
|
1603 |
|
|
char* Globals::checkMe( void ){ |
1604 |
|
|
|
1605 |
|
|
char err[300]; |
1606 |
|
|
short int have_err = 0; |
1607 |
|
|
|
1608 |
|
|
strcpy( err, "Global error. The following are required:\n" ); |
1609 |
|
|
|
1610 |
|
|
if( !have_force_field ){ |
1611 |
|
|
strcat( err, "\t->forceField\n" ); |
1612 |
|
|
have_err= 1; |
1613 |
|
|
} |
1614 |
|
|
|
1615 |
|
|
if( !have_n_components ){ |
1616 |
|
|
strcat( err, "\t->nComponents\n" ); |
1617 |
|
|
have_err= 1; |
1618 |
|
|
} |
1619 |
|
|
|
1620 |
|
|
if( !have_target_temp ){ |
1621 |
|
|
strcat( err, "\t->targetTemp\n" ); |
1622 |
|
|
have_err= 1; |
1623 |
|
|
} |
1624 |
tim |
1035 |
|
1625 |
mmeineke |
377 |
|
1626 |
tim |
1035 |
if(!have_minimizer) |
1627 |
|
|
if( !have_ensemble ){ |
1628 |
|
|
strcat( err, "\t->ensemble\n" ); |
1629 |
|
|
have_err= 1; |
1630 |
|
|
} |
1631 |
mmeineke |
377 |
|
1632 |
|
|
if( !have_dt ){ |
1633 |
|
|
strcat( err, "\t->dt\n" ); |
1634 |
|
|
have_err= 1; |
1635 |
|
|
} |
1636 |
|
|
|
1637 |
|
|
if( !have_run_time ){ |
1638 |
|
|
strcat( err, "\t->runTime\n" ); |
1639 |
|
|
have_err= 1; |
1640 |
|
|
} |
1641 |
|
|
|
1642 |
|
|
if( have_err ) return strdup( err ); |
1643 |
|
|
|
1644 |
|
|
return NULL; |
1645 |
|
|
} |
1646 |
|
|
|
1647 |
|
|
int Globals::globalEnd( event* the_event ){ |
1648 |
|
|
|
1649 |
|
|
the_event->err_msg = checkMe(); |
1650 |
|
|
if( the_event->err_msg != NULL ) return 0; |
1651 |
|
|
|
1652 |
|
|
return 1; |
1653 |
|
|
} |
1654 |
|
|
|
1655 |
|
|
int Globals::hash( char* text ){ |
1656 |
|
|
|
1657 |
|
|
register unsigned short int i = 0; // loop counter |
1658 |
|
|
int key = 0; // the hash key |
1659 |
|
|
|
1660 |
|
|
while( text[i] != '\0' ){ |
1661 |
|
|
|
1662 |
|
|
key = ( ( key << hash_shift ) + text[i] ) % hash_size; |
1663 |
|
|
|
1664 |
|
|
i++; |
1665 |
|
|
} |
1666 |
|
|
|
1667 |
|
|
if( key < 0 ){ |
1668 |
|
|
|
1669 |
|
|
// if the key is less than zero, we've had an overflow error |
1670 |
|
|
|
1671 |
|
|
sprintf( painCave.errMsg, |
1672 |
|
|
"There has been an overflow error in the Globals' hash key."); |
1673 |
|
|
painCave.isFatal = 1; |
1674 |
|
|
simError(); |
1675 |
|
|
#ifdef IS_MPI |
1676 |
|
|
if( painCave.isEventLoop ){ |
1677 |
|
|
if( worldRank == 0 ) mpiInterfaceExit(); |
1678 |
|
|
} |
1679 |
|
|
#endif //is_mpi |
1680 |
|
|
} |
1681 |
|
|
|
1682 |
|
|
return key; |
1683 |
|
|
} |
1684 |
|
|
|
1685 |
|
|
void Globals::addHash( char* text, int token ){ |
1686 |
|
|
|
1687 |
|
|
int key; |
1688 |
|
|
LinkedCommand* the_element; |
1689 |
|
|
|
1690 |
|
|
the_element = new LinkedCommand; |
1691 |
|
|
the_element->setValues( text, token ); |
1692 |
|
|
|
1693 |
|
|
key = hash( text ); |
1694 |
|
|
the_element->setNext( command_table[key] ); |
1695 |
|
|
command_table[key] = the_element; |
1696 |
|
|
} |