# | Line 42 | Line 42 | |
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42 | #include <stdlib.h> | |
43 | #include <stdio.h> | |
44 | #include <string.h> | |
45 | + | #include <string> |
46 | ||
47 | #include "io/Globals.hpp" | |
48 | + | #include "io/ParamConstraint.hpp" |
49 | + | #include "utils/MemoryUtils.hpp" |
50 | #include "utils/simError.h" | |
48 | – | #ifdef IS_MPI |
49 | – | #include "io/mpiBASS.h" |
50 | – | #endif // is_mpi |
51 | ||
52 | < | /* |
53 | < | * The following section lists all of the defined tokens for the |
54 | < | * global assignment statements. All are prefixed with a G_ to avoid |
55 | < | * stepping on any previously defined enumerations. |
56 | < | * |
57 | < | * NOTE: tokens start at 1, 0 is a resrved token number |
58 | < | */ |
59 | < | |
60 | < | //required parameters |
61 | < | #define G_FORCEFIELD 1 |
62 | < | #define G_NCOMPONENTS 2 |
63 | < | #define G_TARGETTEMP 3 |
64 | < | #define G_ENSEMBLE 4 |
65 | < | #define G_DT 5 |
66 | < | #define G_RUNTIME 6 |
67 | < | |
68 | < | //optional parameters |
69 | < | #define G_INITIALCONFIG 7 |
70 | < | #define G_FINALCONFIG 8 |
71 | < | #define G_NMOL 9 |
72 | < | #define G_DENSITY 10 |
73 | < | #define G_BOX 11 |
74 | < | #define G_BOXX 12 |
75 | < | #define G_BOXY 13 |
76 | < | #define G_BOXZ 14 |
77 | < | #define G_SAMPLETIME 15 |
78 | < | #define G_STATUSTIME 16 |
79 | < | #define G_RCUT 17 |
80 | < | #define G_RSW 18 |
81 | < | #define G_DIELECTRIC 19 |
82 | < | #define G_TEMPSET 20 |
83 | < | #define G_THERMALTIME 21 |
84 | < | #define G_USEPBC 22 |
85 | < | #define G_MIXINGRULE 23 |
86 | < | #define G_USERF 24 |
87 | < | #define G_TARGETPRESSURE 25 |
88 | < | #define G_TAUTHERMOSTAT 26 |
89 | < | #define G_TAUBAROSTAT 27 |
90 | < | #define G_ZCONSTIME 28 |
91 | < | #define G_NZCONSTRAINTS 29 |
92 | < | #define G_ZCONSTOL 30 |
93 | < | #define G_ZCONSFORCEPOLICY 31 |
94 | < | #define G_SEED 32 |
95 | < | #define G_RESETTIME 33 |
96 | < | #define G_USEINITTIME 34 |
97 | < | #define G_USEINIT_XS_STATE 35 |
98 | < | #define G_ORTHOBOXTOLERANCE 36 |
99 | < | #define G_MINIMIZER 37 |
100 | < | #define G_MIN_MAXITER 38 |
101 | < | #define G_MIN_WRITEFRQ 39 |
102 | < | #define G_MIN_STEPSIZE 40 |
103 | < | #define G_MIN_FTOL 41 |
104 | < | #define G_MIN_GTOL 42 |
105 | < | #define G_MIN_LSTOL 43 |
106 | < | #define G_MIN_LSMAXITER 44 |
107 | < | #define G_ZCONSGAP 45 |
108 | < | #define G_ZCONSFIXTIME 46 |
109 | < | #define G_ZCONSUSINGSMD 47 |
110 | < | #define G_USE_SOLID_THERM_INT 48 |
111 | < | #define G_USE_LIQUID_THERM_INT 49 |
112 | < | #define G_THERM_INT_LAMBDA 50 |
113 | < | #define G_THERM_INT_K 51 |
114 | < | #define G_FORCEFIELD_VARIANT 52 |
115 | < | #define G_FORCEFIELD_FILENAME 53 |
116 | < | #define G_THERM_INT_DIST_SPRING 54 |
117 | < | #define G_THERM_INT_THETA_SPRING 55 |
118 | < | #define G_THERM_INT_OMEGA_SPRING 56 |
119 | < | #define G_SURFACETENSION 57 |
120 | < | |
121 | < | Globals::Globals(){ |
122 | < | initalize(); |
123 | < | } |
124 | < | |
125 | < | Globals::~Globals(){ |
126 | < | int i; |
127 | < | if( components != NULL ){ |
128 | < | for( i=0; i<n_components; i++ ) delete components[i]; |
129 | < | delete[] components; |
130 | < | } |
131 | < | } |
132 | < | |
133 | < | void Globals::initalize(){ |
134 | < | int i; |
135 | < | |
136 | < | components = NULL; |
137 | < | |
138 | < | command_table.insert(CommandMapType::value_type("forceField", G_FORCEFIELD)); |
139 | < | command_table.insert(CommandMapType::value_type("nComponents", G_NCOMPONENTS)); |
140 | < | command_table.insert(CommandMapType::value_type("targetTemp", G_TARGETTEMP)); |
141 | < | command_table.insert(CommandMapType::value_type("ensemble", G_ENSEMBLE)); |
142 | < | command_table.insert(CommandMapType::value_type("dt", G_DT)); |
143 | < | command_table.insert(CommandMapType::value_type("runTime", G_RUNTIME)); |
144 | < | command_table.insert(CommandMapType::value_type("initialConfig", G_INITIALCONFIG)); |
145 | < | command_table.insert(CommandMapType::value_type("finalConfig", G_FINALCONFIG)); |
146 | < | command_table.insert(CommandMapType::value_type("nMol", G_NMOL)); |
147 | < | command_table.insert(CommandMapType::value_type("density", G_DENSITY)); |
148 | < | command_table.insert(CommandMapType::value_type("box", G_BOX)); |
149 | < | command_table.insert(CommandMapType::value_type("boxX", G_BOXX)); |
150 | < | command_table.insert(CommandMapType::value_type("boxY", G_BOXY)); |
151 | < | command_table.insert(CommandMapType::value_type("boxZ", G_BOXZ)); |
152 | < | command_table.insert(CommandMapType::value_type("sampleTime", G_SAMPLETIME)); |
153 | < | command_table.insert(CommandMapType::value_type("resetTime", G_RESETTIME)); |
154 | < | command_table.insert(CommandMapType::value_type("statusTime", G_STATUSTIME)); |
155 | < | command_table.insert(CommandMapType::value_type("cutoffRadius", G_RCUT)); |
156 | < | command_table.insert(CommandMapType::value_type("switchingRadius", G_RSW)); |
157 | < | command_table.insert(CommandMapType::value_type("dielectric", G_DIELECTRIC)); |
158 | < | command_table.insert(CommandMapType::value_type("tempSet", G_TEMPSET)); |
159 | < | command_table.insert(CommandMapType::value_type("thermalTime", G_THERMALTIME)); |
160 | < | command_table.insert(CommandMapType::value_type("mixingRule", G_MIXINGRULE)); |
161 | < | command_table.insert(CommandMapType::value_type("usePeriodicBoundaryConditions", G_USEPBC)); |
162 | < | command_table.insert(CommandMapType::value_type("useReactionField", G_USERF)); |
163 | < | command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE)); |
164 | < | command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT)); |
165 | < | command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT)); |
166 | < | command_table.insert(CommandMapType::value_type("zconsTime", G_ZCONSTIME)); |
167 | < | command_table.insert(CommandMapType::value_type("nZconstraints", G_NZCONSTRAINTS)); |
168 | < | command_table.insert(CommandMapType::value_type("zconsTol", G_ZCONSTOL)); |
169 | < | command_table.insert(CommandMapType::value_type("zconsForcePolicy", G_ZCONSFORCEPOLICY)); |
170 | < | command_table.insert(CommandMapType::value_type("seed", G_SEED)); |
171 | < | command_table.insert(CommandMapType::value_type("useInitialTime", G_USEINITTIME)); |
172 | < | command_table.insert(CommandMapType::value_type("useInitialExtendedSystemState", G_USEINIT_XS_STATE)); |
173 | < | command_table.insert(CommandMapType::value_type("orthoBoxTolerance", G_ORTHOBOXTOLERANCE)); |
174 | < | command_table.insert(CommandMapType::value_type("minimizer", G_MINIMIZER)); |
175 | < | command_table.insert(CommandMapType::value_type("minimizerMaxIter", G_MIN_MAXITER)); |
176 | < | command_table.insert(CommandMapType::value_type("minimizerWriteFrq", G_MIN_WRITEFRQ)); |
177 | < | command_table.insert(CommandMapType::value_type("minimizerStepSize", G_MIN_STEPSIZE)); |
178 | < | command_table.insert(CommandMapType::value_type("minimizerFTol", G_MIN_FTOL)); |
179 | < | command_table.insert(CommandMapType::value_type("minimizerGTol", G_MIN_GTOL)); |
180 | < | command_table.insert(CommandMapType::value_type("minimizerLSTol", G_MIN_LSTOL)); |
181 | < | command_table.insert(CommandMapType::value_type("minimizerLSMaxIter", G_MIN_LSMAXITER)); |
182 | < | command_table.insert(CommandMapType::value_type("zconsGap", G_ZCONSGAP)); |
183 | < | command_table.insert(CommandMapType::value_type("zconsFixtime", G_ZCONSFIXTIME)); |
184 | < | command_table.insert(CommandMapType::value_type("zconsUsingSMD", G_ZCONSUSINGSMD)); |
185 | < | command_table.insert(CommandMapType::value_type("useSolidThermInt", G_USE_SOLID_THERM_INT)); |
186 | < | command_table.insert(CommandMapType::value_type("useLiquidThermInt", G_USE_LIQUID_THERM_INT)); |
187 | < | command_table.insert(CommandMapType::value_type("thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA)); |
188 | < | command_table.insert(CommandMapType::value_type("thermodynamicIntegrationK", G_THERM_INT_K)); |
189 | < | command_table.insert(CommandMapType::value_type("forceFieldVariant", G_FORCEFIELD_VARIANT)); |
190 | < | command_table.insert(CommandMapType::value_type("forceFieldFileName", G_FORCEFIELD_FILENAME)); |
191 | < | command_table.insert(CommandMapType::value_type("thermIntDistSpringConst", G_THERM_INT_DIST_SPRING)); |
192 | < | command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING)); |
193 | < | command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING)); |
194 | < | command_table.insert(CommandMapType::value_type("surfaceTension", G_SURFACETENSION)); |
195 | < | |
196 | < | |
197 | < | strcpy( mixingRule,"standard"); //default mixing rules to standard. |
198 | < | usePBC = 1; //default periodic boundry conditions to on |
199 | < | useRF = 0; |
200 | < | useInitTime = 0; // default to pull init time from the init file |
201 | < | useInitXSstate = 0; // default to pull the extended state from the init file |
202 | < | orthoBoxTolerance = 1E-6; |
203 | < | useSolidThermInt = 0; // default solid-state thermodynamic integration to off |
204 | < | useLiquidThermInt = 0; // default liquid thermodynamic integration to off |
205 | < | |
206 | < | have_force_field = 0; |
207 | < | have_n_components = 0; |
208 | < | have_target_temp = 0; |
209 | < | have_ensemble = 0; |
210 | < | have_dt = 0; |
211 | < | have_run_time = 0; |
212 | < | |
213 | < | have_initial_config = 0; |
214 | < | have_final_config = 0; |
215 | < | have_n_mol = 0; |
216 | < | have_density = 0; |
217 | < | have_box = 0; |
218 | < | have_box_x = 0; |
219 | < | have_box_y = 0; |
220 | < | have_box_y = 0; |
221 | < | have_box_z = 0; |
222 | < | have_sample_time = 0; |
223 | < | have_status_time = 0; |
224 | < | have_reset_time = 0; |
225 | < | have_thermal_time = 0; |
226 | < | have_rcut = 0; |
227 | < | have_rsw = 0; |
228 | < | have_dielectric = 0; |
229 | < | have_tempSet = 0; |
230 | < | have_target_pressure =0; |
231 | < | have_q_mass = 0; |
232 | < | have_tau_thermostat = 0; |
233 | < | have_tau_barostat = 0; |
234 | < | have_zcons_time = 0; |
235 | < | have_n_zConstraints = 0; |
236 | < | have_zConstraints = 0; |
237 | < | have_zcons_tol = 0; |
238 | < | have_zcons_gap = 0; |
239 | < | have_zcons_fixtime = 0; |
240 | < | have_zcons_using_smd = 0; |
241 | < | have_seed = 0; |
242 | < | have_minimizer = 0; |
243 | < | have_minimizer_maxiteration = 0; |
244 | < | have_minimizer_writefrq = 0; |
245 | < | have_minimizer_stepsize = 0; |
246 | < | have_minimizer_ftol = 0; |
247 | < | have_minimizer_gtol = 0; |
248 | < | have_minimizer_ls_tol = 0; |
249 | < | have_minimizer_ls_maxiteration = 0; |
250 | < | have_thermodynamic_integration_lambda = 0; |
251 | < | have_thermodynamic_integration_k = 0; |
252 | < | have_forcefield_variant = 0; |
253 | < | have_forcefield_filename = 0; |
254 | < | have_dist_spring_constant = 0; |
255 | < | have_theta_spring_constant = 0; |
256 | < | have_omega_spring_constant = 0; |
257 | < | have_surface_tension = 0; |
258 | < | } |
259 | < | |
260 | < | int Globals::newComponent( event* the_event ){ |
261 | < | |
262 | < | current_component = new Component; |
263 | < | int index = the_event->evt.blk_index; |
264 | < | char err[200]; |
265 | < | |
266 | < | if( have_n_components && index < n_components ) |
267 | < | components[index] = current_component; |
268 | < | else{ |
269 | < | if( have_n_components ){ |
270 | < | sprintf( err, "meta-data parsing error: %d out of nComponents range", |
271 | < | index ); |
272 | < | the_event->err_msg = strdup( err ); |
273 | < | return 0; |
274 | < | } |
275 | < | else{ |
276 | < | the_event->err_msg = strdup("meta-data parsing error: nComponents not given before" |
277 | < | " first component declaration." ); |
278 | < | return 0; |
279 | < | } |
280 | < | } |
52 | > | namespace oopse { |
53 | > | Globals::Globals() { |
54 | > | DefineParameter(ForceField, "forceField") |
55 | ||
56 | < | return 1; |
57 | < | } |
58 | < | |
56 | > | DefineOptionalParameter(TargetTemp, "targetTemp"); |
57 | > | DefineOptionalParameter(Ensemble, "ensemble"); |
58 | > | DefineOptionalParameter(Dt, "dt"); |
59 | > | DefineOptionalParameter(RunTime, "runTime"); |
60 | > | DefineOptionalParameter(InitialConfig, "initialConfig"); |
61 | > | DefineOptionalParameter(FinalConfig, "finalConfig"); |
62 | > | DefineOptionalParameter(SampleTime, "sampleTime"); |
63 | > | DefineOptionalParameter(ResetTime, "resetTime"); |
64 | > | DefineOptionalParameter(StatusTime, "statusTime"); |
65 | > | DefineOptionalParameter(CutoffRadius, "cutoffRadius"); |
66 | > | DefineOptionalParameter(SwitchingRadius, "switchingRadius"); |
67 | > | DefineOptionalParameter(Dielectric, "dielectric"); |
68 | > | DefineOptionalParameter(TempSet, "tempSet"); |
69 | > | DefineOptionalParameter(ThermalTime, "thermalTime"); |
70 | > | DefineOptionalParameter(TargetPressure, "targetPressure"); |
71 | > | DefineOptionalParameter(TauThermostat, "tauThermostat"); |
72 | > | DefineOptionalParameter(TauBarostat, "tauBarostat"); |
73 | > | DefineOptionalParameter(ZconsTime, "zconsTime"); |
74 | > | DefineOptionalParameter(ZconsTol, "zconsTol"); |
75 | > | DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy"); |
76 | > | DefineOptionalParameter(Seed, "seed"); |
77 | > | DefineOptionalParameter(Minimizer, "minimizer"); |
78 | > | DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter"); |
79 | > | DefineOptionalParameter(MinimizerWriteFrq, "minimizerWriteFrq"); |
80 | > | DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize"); |
81 | > | DefineOptionalParameter(MinimizerFTol, "minimizerFTol"); |
82 | > | DefineOptionalParameter(MinimizerGTol, "minimizerGTol"); |
83 | > | DefineOptionalParameter(MinimizerLSTol, "minimizerLSTol"); |
84 | > | DefineOptionalParameter(MinimizerLSMaxIter, "minimizerLSMaxIter"); |
85 | > | DefineOptionalParameter(ZconsGap, "zconsGap"); |
86 | > | DefineOptionalParameter(ZconsFixtime, "zconsFixtime"); |
87 | > | DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD"); |
88 | > | DefineOptionalParameter(ThermodynamicIntegrationLambda, "thermodynamicIntegrationLambda"); |
89 | > | DefineOptionalParameter(ThermodynamicIntegrationK, "thermodynamicIntegrationK"); |
90 | > | DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant"); |
91 | > | DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName"); |
92 | > | DefineOptionalParameter(ThermIntDistSpringConst, "thermIntDistSpringConst"); |
93 | > | DefineOptionalParameter(ThermIntThetaSpringConst, "thermIntThetaSpringConst"); |
94 | > | DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst"); |
95 | > | DefineOptionalParameter(SurfaceTension, "surfaceTension"); |
96 | > | DefineOptionalParameter(PrintPressureTensor, "printPressureTensor"); |
97 | > | DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod"); |
98 | > | DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod"); |
99 | > | DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); |
100 | > | DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType"); |
101 | > | DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard"); |
102 | > | DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true); |
103 | > | DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false); |
104 | > | DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false); |
105 | > | DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6); |
106 | > | DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false); |
107 | > | DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false); |
108 | > | DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0); |
109 | > | DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5); |
110 | > | DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5); |
111 | > | DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 0.2); |
112 | > | DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0); |
113 | > | DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0); |
114 | > | DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); |
115 | > | DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY"); |
116 | ||
117 | ||
118 | < | int Globals::componentAssign( event* the_event ){ |
119 | < | |
289 | < | switch( the_event->evt.asmt.asmt_type ){ |
118 | > | deprecatedKeywords_.insert("nComponents"); |
119 | > | deprecatedKeywords_.insert("nZconstraints"); |
120 | ||
291 | – | case STRING: |
292 | – | return current_component->assignString( the_event->evt.asmt.lhs, |
293 | – | the_event->evt.asmt.rhs.sval, |
294 | – | &(the_event->err_msg)); |
295 | – | break; |
296 | – | |
297 | – | case DOUBLE: |
298 | – | return current_component->assignDouble( the_event->evt.asmt.lhs, |
299 | – | the_event->evt.asmt.rhs.dval, |
300 | – | &(the_event->err_msg)); |
301 | – | break; |
302 | – | |
303 | – | case INT: |
304 | – | return current_component->assignInt( the_event->evt.asmt.lhs, |
305 | – | the_event->evt.asmt.rhs.ival, |
306 | – | &(the_event->err_msg)); |
307 | – | break; |
308 | – | |
309 | – | default: |
310 | – | the_event->err_msg = strdup( "Globals error. Invalid component" |
311 | – | " assignment type" ); |
312 | – | return 0; |
313 | – | break; |
314 | – | } |
315 | – | return 0; |
121 | } | |
122 | ||
123 | < | int Globals::componentEnd( event* the_event ){ |
124 | < | |
125 | < | the_event->err_msg = current_component->checkMe(); |
321 | < | if( the_event->err_msg != NULL ) return 0; |
322 | < | |
323 | < | return 1; |
123 | > | Globals::~Globals() { |
124 | > | MemoryUtils::deletePointers(components_); |
125 | > | MemoryUtils::deletePointers(zconstraints_); |
126 | } | |
127 | ||
128 | < | int Globals::newZconstraint( event* the_event ){ |
129 | < | |
128 | > | void Globals::validate() { |
129 | > | DataHolder::validate(); |
130 | ||
131 | < | int index = the_event->evt.blk_index; |
132 | < | char err[200]; |
133 | < | current_zConstraint = new ZconStamp( index ); |
134 | < | |
135 | < | have_zConstraints = 1; |
131 | > | CheckParameter(ForceField, isNotEmpty()); |
132 | > | CheckParameter(TargetTemp, isPositive()); |
133 | > | CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT") ); |
134 | > | CheckParameter(Dt, isPositive()); |
135 | > | CheckParameter(RunTime, isPositive()); |
136 | > | CheckParameter(InitialConfig, isNotEmpty()); |
137 | > | CheckParameter(FinalConfig, isNotEmpty()); |
138 | > | CheckParameter(SampleTime, isNonNegative()); |
139 | > | CheckParameter(ResetTime, isNonNegative()); |
140 | > | CheckParameter(StatusTime, isNonNegative()); |
141 | > | CheckParameter(CutoffRadius, isPositive()); |
142 | > | CheckParameter(SwitchingRadius, isNonNegative()); |
143 | > | CheckParameter(Dielectric, isPositive()); |
144 | > | CheckParameter(ThermalTime, isNonNegative()); |
145 | > | CheckParameter(TargetPressure, isPositive()); |
146 | > | CheckParameter(TauThermostat, isPositive()); |
147 | > | CheckParameter(TauBarostat, isPositive()); |
148 | > | CheckParameter(ZconsTime, isPositive()); |
149 | > | CheckParameter(ZconsTol, isPositive()); |
150 | > | CheckParameter(Seed, isPositive()); |
151 | > | CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG")); |
152 | > | CheckParameter(MinimizerMaxIter, isPositive()); |
153 | > | CheckParameter(MinimizerWriteFrq, isPositive()); |
154 | > | CheckParameter(MinimizerStepSize, isPositive()); |
155 | > | CheckParameter(MinimizerFTol, isPositive()); |
156 | > | CheckParameter(MinimizerGTol, isPositive()); |
157 | > | CheckParameter(MinimizerLSTol, isPositive()); |
158 | > | CheckParameter(MinimizerLSMaxIter, isPositive()); |
159 | > | CheckParameter(ZconsGap, isPositive()); |
160 | > | CheckParameter(ZconsFixtime, isPositive()); |
161 | > | CheckParameter(ThermodynamicIntegrationLambda, isPositive()); |
162 | > | CheckParameter(ThermodynamicIntegrationK, isPositive()); |
163 | > | CheckParameter(ForceFieldVariant, isNotEmpty()); |
164 | > | CheckParameter(ForceFieldFileName, isNotEmpty()); |
165 | > | CheckParameter(ThermIntDistSpringConst, isPositive()); |
166 | > | CheckParameter(ThermIntThetaSpringConst, isPositive()); |
167 | > | CheckParameter(ThermIntOmegaSpringConst, isPositive()); |
168 | > | CheckParameter(SurfaceTension, isPositive()); |
169 | > | CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD")); |
170 | > | CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED")); |
171 | > | CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL")); |
172 | > | CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL")); |
173 | > | //CheckParameter(StatFileFormat,); |
174 | > | //CheckParameter(MixingRule,); |
175 | > | CheckParameter(OrthoBoxTolerance, isPositive()); |
176 | > | CheckParameter(ThermIntDistSpringConst, isPositive()); |
177 | > | CheckParameter(ThermIntThetaSpringConst, isPositive()); |
178 | > | CheckParameter(ThermIntOmegaSpringConst, isPositive()); |
179 | > | CheckParameter(DampingAlpha,isNonNegative()); |
180 | > | CheckParameter(SkinThickness, isPositive()); |
181 | ||
182 | < | if( have_n_zConstraints && index < n_zConstraints ) |
183 | < | zConstraints[index] = current_zConstraint; |
184 | < | else{ |
185 | < | if( have_n_zConstraints ){ |
186 | < | sprintf( err, "meta-data parsing error: %d out of nZconstraints range", |
340 | < | index ); |
341 | < | the_event->err_msg = strdup( err ); |
342 | < | return 0; |
182 | > | for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) { |
183 | > | if (!(*i)->findMoleculeStamp(moleculeStamps_)) { |
184 | > | std::ostringstream oss; |
185 | > | oss << "Globals Error: can not find molecule stamp for component " << (*i)->getType() << std::endl; |
186 | > | throw OOPSEException(oss.str()); |
187 | } | |
188 | < | else{ |
345 | < | the_event->err_msg = strdup("meta-data parsing error: nZconstraints" |
346 | < | " not given before" |
347 | < | " first zConstraint declaration." ); |
348 | < | return 0; |
349 | < | } |
350 | < | } |
351 | < | |
352 | < | return 1; |
188 | > | } |
189 | } | |
354 | – | |
355 | – | |
356 | – | |
357 | – | int Globals::zConstraintAssign( event* the_event ){ |
358 | – | |
359 | – | switch( the_event->evt.asmt.asmt_type ){ |
190 | ||
191 | < | case STRING: |
192 | < | return current_zConstraint->assignString( the_event->evt.asmt.lhs, |
193 | < | the_event->evt.asmt.rhs.sval, |
364 | < | &(the_event->err_msg)); |
365 | < | break; |
366 | < | |
367 | < | case DOUBLE: |
368 | < | return current_zConstraint->assignDouble( the_event->evt.asmt.lhs, |
369 | < | the_event->evt.asmt.rhs.dval, |
370 | < | &(the_event->err_msg)); |
371 | < | break; |
372 | < | |
373 | < | case INT: |
374 | < | return current_zConstraint->assignInt( the_event->evt.asmt.lhs, |
375 | < | the_event->evt.asmt.rhs.ival, |
376 | < | &(the_event->err_msg)); |
377 | < | break; |
378 | < | |
379 | < | default: |
380 | < | the_event->err_msg = strdup( "Globals error. Invalid zConstraint" |
381 | < | " assignment type" ); |
382 | < | return 0; |
383 | < | break; |
384 | < | } |
385 | < | return 0; |
191 | > | bool Globals::addComponent(Component* comp) { |
192 | > | components_.push_back(comp); |
193 | > | return true; |
194 | } | |
195 | ||
196 | < | int Globals::zConstraintEnd( event* the_event ){ |
197 | < | |
198 | < | the_event->err_msg = current_zConstraint->checkMe(); |
391 | < | if( the_event->err_msg != NULL ) return 0; |
392 | < | |
393 | < | return 1; |
196 | > | bool Globals::addZConsStamp(ZConsStamp* zcons) { |
197 | > | zconstraints_.push_back(zcons); |
198 | > | return true; |
199 | } | |
395 | – | |
396 | – | int Globals::globalAssign( event* the_event ){ |
397 | – | |
398 | – | int key; |
399 | – | int token; |
400 | – | interface_assign_type the_type = the_event->evt.asmt.asmt_type; |
401 | – | char* lhs = the_event->evt.asmt.lhs; |
402 | – | char err[300]; |
403 | – | |
404 | – | token = 0; |
405 | – | |
406 | – | CommandMapType::iterator iter; |
407 | – | std::string keyword(lhs); |
408 | – | iter = command_table.find(keyword); |
409 | – | if (iter != command_table.end()) { |
410 | – | token = iter->second; |
411 | – | } |
412 | – | |
413 | – | if( token ){ |
414 | – | |
415 | – | switch( token ){ |
416 | – | |
417 | – | case G_FORCEFIELD: |
418 | – | if( the_type == STRING ){ |
419 | – | strcpy( force_field, the_event->evt.asmt.rhs.sval ); |
420 | – | have_force_field = 1; |
421 | – | return 1; |
422 | – | } |
423 | – | |
424 | – | the_event->err_msg = |
425 | – | strdup( "Error in parsing meta-data file!\n\tforceField was not a string assignment.\n" ); |
426 | – | return 0; |
427 | – | break; |
428 | – | |
429 | – | case G_NCOMPONENTS: |
430 | – | if( the_type == STRING ){ |
431 | – | the_event->err_msg = |
432 | – | strdup("Error in parsing meta-data file!\n\tnComponents is not a double or an int.\n" ); |
433 | – | return 0; |
434 | – | } |
435 | – | |
436 | – | else if( the_type == DOUBLE ){ |
437 | – | n_components = (int)the_event->evt.asmt.rhs.dval; |
438 | – | components = new Component*[n_components]; |
439 | – | have_n_components = 1; |
440 | – | return 1; |
441 | – | } |
442 | – | |
443 | – | else{ |
444 | – | n_components = the_event->evt.asmt.rhs.ival; |
445 | – | components = new Component*[n_components]; |
446 | – | have_n_components = 1; |
447 | – | return 1; |
448 | – | } |
449 | – | break; |
450 | – | |
451 | – | case G_NZCONSTRAINTS: |
452 | – | if( the_type == STRING ){ |
453 | – | the_event->err_msg = |
454 | – | strdup("Error in parsing meta-data file!\n\tnZconstraints is not a double or an int.\n" ); |
455 | – | return 0; |
456 | – | } |
457 | – | |
458 | – | else if( the_type == DOUBLE ){ |
459 | – | n_zConstraints = (int)the_event->evt.asmt.rhs.dval; |
460 | – | zConstraints = new ZconStamp*[n_zConstraints]; |
461 | – | have_n_zConstraints = 1; |
462 | – | return 1; |
463 | – | } |
464 | – | |
465 | – | else{ |
466 | – | n_zConstraints = the_event->evt.asmt.rhs.ival; |
467 | – | zConstraints = new ZconStamp*[n_zConstraints]; |
468 | – | have_n_zConstraints = 1; |
469 | – | return 1; |
470 | – | } |
471 | – | break; |
472 | – | |
473 | – | case G_TARGETTEMP: |
474 | – | switch( the_type ){ |
475 | – | |
476 | – | case STRING: |
477 | – | the_event->err_msg = |
478 | – | strdup( "Error in parsing meta-data file!\n\ttargetTemp is not a double or int.\n" ); |
479 | – | return 0; |
480 | – | break; |
481 | – | |
482 | – | case DOUBLE: |
483 | – | target_temp = the_event->evt.asmt.rhs.dval; |
484 | – | have_target_temp = 1; |
485 | – | return 1; |
486 | – | break; |
487 | – | |
488 | – | case INT: |
489 | – | target_temp = (double)the_event->evt.asmt.rhs.ival; |
490 | – | have_target_temp = 1; |
491 | – | return 1; |
492 | – | break; |
493 | – | |
494 | – | default: |
495 | – | the_event->err_msg = |
496 | – | strdup( "Error in parsing meta-data file!\n\ttargetTemp unrecognized.\n" ); |
497 | – | return 0; |
498 | – | break; |
499 | – | } |
500 | – | break; |
501 | – | |
502 | – | case G_ORTHOBOXTOLERANCE: |
503 | – | switch( the_type ){ |
504 | – | |
505 | – | case STRING: |
506 | – | the_event->err_msg = |
507 | – | strdup( "Error in parsing meta-data file!\n\torthoBoxTolerance is not a double or int.\n" ); |
508 | – | return 0; |
509 | – | break; |
510 | – | |
511 | – | case DOUBLE: |
512 | – | orthoBoxTolerance = the_event->evt.asmt.rhs.dval; |
513 | – | have_target_temp = 1; |
514 | – | return 1; |
515 | – | break; |
516 | – | |
517 | – | case INT: |
518 | – | orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival; |
519 | – | have_target_temp = 1; |
520 | – | return 1; |
521 | – | break; |
522 | – | |
523 | – | default: |
524 | – | the_event->err_msg = |
525 | – | strdup( "Global error.orthoBoxTolerance unrecognized.\n" ); |
526 | – | return 0; |
527 | – | break; |
528 | – | } |
529 | – | break; |
530 | – | |
531 | – | case G_ENSEMBLE: |
532 | – | if( the_type == STRING ){ |
533 | – | strcpy( ensemble, the_event->evt.asmt.rhs.sval ); |
534 | – | have_ensemble = 1; |
535 | – | return 1; |
536 | – | } |
537 | – | |
538 | – | the_event->err_msg = |
539 | – | strdup( "Error in parsing meta-data file!\n\tensemble was not assigned to a string\n" ); |
540 | – | return 0; |
541 | – | break; |
542 | – | |
543 | – | case G_MIXINGRULE: |
544 | – | if( the_type == STRING ){ |
545 | – | strcpy( mixingRule, the_event->evt.asmt.rhs.sval ); |
546 | – | return 1; |
547 | – | } |
548 | – | |
549 | – | the_event->err_msg = |
550 | – | strdup( "Error in parsing meta-data file!\n\tmixing rule was not assigned to a string\n" ); |
551 | – | return 0; |
552 | – | break; |
553 | – | |
554 | – | case G_DT: |
555 | – | switch( the_type ){ |
556 | – | |
557 | – | case STRING: |
558 | – | the_event->err_msg = |
559 | – | strdup( "Error in parsing meta-data file!\n\tdt is not a double or int.\n" ); |
560 | – | return 0; |
561 | – | break; |
562 | – | |
563 | – | case DOUBLE: |
564 | – | dt = the_event->evt.asmt.rhs.dval; |
565 | – | have_dt = 1; |
566 | – | return 1; |
567 | – | break; |
568 | – | |
569 | – | case INT: |
570 | – | dt = (double)the_event->evt.asmt.rhs.ival; |
571 | – | have_dt = 1; |
572 | – | return 1; |
573 | – | break; |
574 | – | |
575 | – | default: |
576 | – | the_event->err_msg = |
577 | – | strdup( "Error in parsing meta-data file!\n\tdt unrecognized.\n" ); |
578 | – | return 0; |
579 | – | break; |
580 | – | } |
581 | – | break; |
582 | – | |
583 | – | case G_RUNTIME: |
584 | – | switch( the_type ){ |
585 | – | |
586 | – | case STRING: |
587 | – | the_event->err_msg = |
588 | – | strdup( "Error in parsing meta-data file!\n\trunTime is not a double or int.\n" ); |
589 | – | return 0; |
590 | – | break; |
591 | – | |
592 | – | case DOUBLE: |
593 | – | run_time = the_event->evt.asmt.rhs.dval; |
594 | – | have_run_time = 1; |
595 | – | return 1; |
596 | – | break; |
597 | – | |
598 | – | case INT: |
599 | – | run_time = (double)the_event->evt.asmt.rhs.ival; |
600 | – | have_run_time = 1; |
601 | – | return 1; |
602 | – | break; |
603 | – | |
604 | – | default: |
605 | – | the_event->err_msg = |
606 | – | strdup( "Error in parsing meta-data file!\n\trunTime unrecognized.\n" ); |
607 | – | return 0; |
608 | – | break; |
609 | – | } |
610 | – | break; |
611 | – | |
612 | – | case G_INITIALCONFIG: |
613 | – | if( the_type == STRING ){ |
614 | – | strcpy( initial_config, the_event->evt.asmt.rhs.sval ); |
615 | – | have_initial_config = 1; |
616 | – | return 1; |
617 | – | } |
618 | – | |
619 | – | the_event->err_msg = |
620 | – | strdup( "Error in parsing meta-data file!\n\tinitialConfig was not a string assignment.\n" ); |
621 | – | return 0; |
622 | – | break; |
623 | – | |
624 | – | case G_FINALCONFIG: |
625 | – | if( the_type == STRING ){ |
626 | – | strcpy( final_config, the_event->evt.asmt.rhs.sval ); |
627 | – | have_final_config = 1; |
628 | – | return 1; |
629 | – | } |
630 | – | |
631 | – | the_event->err_msg = |
632 | – | strdup( "Error in parsing meta-data file!\n\tfinalConfig was not a string assignment.\n" ); |
633 | – | return 0; |
634 | – | break; |
635 | – | |
636 | – | case G_NMOL: |
637 | – | switch( the_type ){ |
638 | – | |
639 | – | case STRING: |
640 | – | the_event->err_msg = |
641 | – | strdup( "Error in parsing meta-data file!\n\tnMol is not a double or int.\n" ); |
642 | – | return 0; |
643 | – | break; |
644 | – | |
645 | – | case DOUBLE: |
646 | – | n_mol = (int)the_event->evt.asmt.rhs.dval; |
647 | – | have_n_mol = 1; |
648 | – | return 1; |
649 | – | break; |
650 | – | |
651 | – | case INT: |
652 | – | n_mol = the_event->evt.asmt.rhs.ival; |
653 | – | have_n_mol = 1; |
654 | – | return 1; |
655 | – | break; |
656 | – | |
657 | – | default: |
658 | – | the_event->err_msg = |
659 | – | strdup( "Error in parsing meta-data file!\n\tnMol unrecognized.\n" ); |
660 | – | return 0; |
661 | – | break; |
662 | – | } |
663 | – | break; |
664 | – | |
665 | – | case G_DENSITY: |
666 | – | switch( the_type ){ |
667 | – | |
668 | – | case STRING: |
669 | – | the_event->err_msg = |
670 | – | strdup( "Error in parsing meta-data file!\n\tdensity is not a double or int.\n" ); |
671 | – | return 0; |
672 | – | break; |
673 | – | |
674 | – | case DOUBLE: |
675 | – | density = the_event->evt.asmt.rhs.dval; |
676 | – | have_density = 1; |
677 | – | return 1; |
678 | – | break; |
679 | – | |
680 | – | case INT: |
681 | – | density = (double)the_event->evt.asmt.rhs.ival; |
682 | – | have_density = 1; |
683 | – | return 1; |
684 | – | break; |
685 | – | |
686 | – | default: |
687 | – | the_event->err_msg = |
688 | – | strdup( "Error in parsing meta-data file!\n\tdensity unrecognized.\n" ); |
689 | – | return 0; |
690 | – | break; |
691 | – | } |
692 | – | break; |
693 | – | |
694 | – | case G_BOX: |
695 | – | switch( the_type ){ |
696 | – | |
697 | – | case STRING: |
698 | – | the_event->err_msg = |
699 | – | strdup( "Error in parsing meta-data file!\n\tbox is not a double or int.\n" ); |
700 | – | return 0; |
701 | – | break; |
702 | – | |
703 | – | case DOUBLE: |
704 | – | box = the_event->evt.asmt.rhs.dval; |
705 | – | have_box = 1; |
706 | – | return 1; |
707 | – | break; |
708 | – | |
709 | – | case INT: |
710 | – | box = (double)the_event->evt.asmt.rhs.ival; |
711 | – | have_box = 1; |
712 | – | return 1; |
713 | – | break; |
714 | – | |
715 | – | default: |
716 | – | the_event->err_msg = |
717 | – | strdup( "Error in parsing meta-data file!\n\tbox unrecognized.\n" ); |
718 | – | return 0; |
719 | – | break; |
720 | – | } |
721 | – | break; |
722 | – | |
723 | – | case G_BOXX: |
724 | – | switch( the_type ){ |
725 | – | |
726 | – | case STRING: |
727 | – | the_event->err_msg = |
728 | – | strdup( "Error in parsing meta-data file!\n\tboxX is not a double or int.\n" ); |
729 | – | return 0; |
730 | – | break; |
731 | – | |
732 | – | case DOUBLE: |
733 | – | box_x = the_event->evt.asmt.rhs.dval; |
734 | – | have_box_x = 1; |
735 | – | return 1; |
736 | – | break; |
737 | – | |
738 | – | case INT: |
739 | – | box_x = (double)the_event->evt.asmt.rhs.ival; |
740 | – | have_box_x = 1; |
741 | – | return 1; |
742 | – | break; |
743 | – | |
744 | – | default: |
745 | – | the_event->err_msg = |
746 | – | strdup( "Error in parsing meta-data file!\n\tboxX unrecognized.\n" ); |
747 | – | return 0; |
748 | – | break; |
749 | – | } |
750 | – | break; |
751 | – | |
752 | – | case G_BOXY: |
753 | – | switch( the_type ){ |
754 | – | |
755 | – | case STRING: |
756 | – | the_event->err_msg = |
757 | – | strdup( "Error in parsing meta-data file!\n\tboxY is not a double or int.\n" ); |
758 | – | return 0; |
759 | – | break; |
760 | – | |
761 | – | case DOUBLE: |
762 | – | box_y = the_event->evt.asmt.rhs.dval; |
763 | – | have_box_y = 1; |
764 | – | return 1; |
765 | – | break; |
766 | – | |
767 | – | case INT: |
768 | – | box_y = (double)the_event->evt.asmt.rhs.ival; |
769 | – | have_box_y = 1; |
770 | – | return 1; |
771 | – | break; |
772 | – | |
773 | – | default: |
774 | – | the_event->err_msg = |
775 | – | strdup( "Error in parsing meta-data file!\n\tboxY unrecognized.\n" ); |
776 | – | return 0; |
777 | – | break; |
778 | – | } |
779 | – | break; |
780 | – | |
781 | – | case G_BOXZ: |
782 | – | switch( the_type ){ |
783 | – | |
784 | – | case STRING: |
785 | – | the_event->err_msg = |
786 | – | strdup( "Error in parsing meta-data file!\n\tboxZ is not a double or int.\n" ); |
787 | – | return 0; |
788 | – | break; |
789 | – | |
790 | – | case DOUBLE: |
791 | – | box_z = the_event->evt.asmt.rhs.dval; |
792 | – | have_box_z = 1; |
793 | – | return 1; |
794 | – | break; |
795 | – | |
796 | – | case INT: |
797 | – | box_z = (double)the_event->evt.asmt.rhs.ival; |
798 | – | have_box_z = 1; |
799 | – | return 1; |
800 | – | break; |
801 | – | |
802 | – | default: |
803 | – | the_event->err_msg = |
804 | – | strdup( "Error in parsing meta-data file!\n\tboxZ unrecognized.\n" ); |
805 | – | return 0; |
806 | – | break; |
807 | – | } |
808 | – | break; |
809 | – | |
810 | – | case G_SAMPLETIME: |
811 | – | switch( the_type ){ |
812 | – | |
813 | – | case STRING: |
814 | – | the_event->err_msg = |
815 | – | strdup( "Error in parsing meta-data file!\n\tsampleTime is not a double or int.\n" ); |
816 | – | return 0; |
817 | – | break; |
818 | – | |
819 | – | case DOUBLE: |
820 | – | sample_time = the_event->evt.asmt.rhs.dval; |
821 | – | have_sample_time = 1; |
822 | – | return 1; |
823 | – | break; |
824 | – | |
825 | – | case INT: |
826 | – | sample_time = (double)the_event->evt.asmt.rhs.ival; |
827 | – | have_sample_time = 1; |
828 | – | return 1; |
829 | – | break; |
830 | – | |
831 | – | default: |
832 | – | the_event->err_msg = |
833 | – | strdup( "Error in parsing meta-data file!\n\tsampleTime unrecognized.\n" ); |
834 | – | return 0; |
835 | – | break; |
836 | – | } |
837 | – | break; |
838 | – | |
839 | – | case G_STATUSTIME: |
840 | – | switch( the_type ){ |
841 | – | |
842 | – | case STRING: |
843 | – | the_event->err_msg = |
844 | – | strdup( "Error in parsing meta-data file!\n\tstatusTime is not a double or int.\n" ); |
845 | – | return 0; |
846 | – | break; |
847 | – | |
848 | – | case DOUBLE: |
849 | – | status_time = the_event->evt.asmt.rhs.dval; |
850 | – | have_status_time = 1; |
851 | – | return 1; |
852 | – | break; |
853 | – | |
854 | – | case INT: |
855 | – | status_time = (double)the_event->evt.asmt.rhs.ival; |
856 | – | have_status_time = 1; |
857 | – | return 1; |
858 | – | break; |
859 | – | |
860 | – | default: |
861 | – | the_event->err_msg = |
862 | – | strdup( "Error in parsing meta-data file!\n\tstatusTime unrecognized.\n" ); |
863 | – | return 0; |
864 | – | break; |
865 | – | } |
866 | – | break; |
867 | – | |
868 | – | case G_RESETTIME: |
869 | – | switch( the_type ){ |
870 | – | |
871 | – | case STRING: |
872 | – | the_event->err_msg = |
873 | – | strdup( "Error in parsing meta-data file!\n\tresetTime is not a double or int.\n" ); |
874 | – | return 0; |
875 | – | break; |
876 | – | |
877 | – | case DOUBLE: |
878 | – | resetTime = the_event->evt.asmt.rhs.dval; |
879 | – | have_reset_time = 1; |
880 | – | return 1; |
881 | – | break; |
882 | – | |
883 | – | case INT: |
884 | – | resetTime = (double)the_event->evt.asmt.rhs.ival; |
885 | – | have_reset_time = 1; |
886 | – | return 1; |
887 | – | break; |
888 | – | |
889 | – | default: |
890 | – | the_event->err_msg = |
891 | – | strdup( "Error in parsing meta-data file!\n\tresetTime unrecognized.\n" ); |
892 | – | return 0; |
893 | – | break; |
894 | – | } |
895 | – | break; |
896 | – | |
897 | – | case G_THERMALTIME: |
898 | – | switch( the_type ){ |
899 | – | |
900 | – | case STRING: |
901 | – | the_event->err_msg = |
902 | – | strdup( "Error in parsing meta-data file!\n\tthermalTime is not a double or int.\n" ); |
903 | – | return 0; |
904 | – | break; |
905 | – | |
906 | – | case DOUBLE: |
907 | – | thermal_time = the_event->evt.asmt.rhs.dval; |
908 | – | have_thermal_time = 1; |
909 | – | return 1; |
910 | – | break; |
911 | – | |
912 | – | case INT: |
913 | – | thermal_time = (double)the_event->evt.asmt.rhs.ival; |
914 | – | have_thermal_time = 1; |
915 | – | return 1; |
916 | – | break; |
917 | – | |
918 | – | default: |
919 | – | the_event->err_msg = |
920 | – | strdup( "Error in parsing meta-data file!\n\tthermalTime unrecognized.\n" ); |
921 | – | return 0; |
922 | – | break; |
923 | – | } |
924 | – | break; |
925 | – | |
926 | – | case G_RCUT: |
927 | – | switch( the_type ){ |
928 | – | |
929 | – | case STRING: |
930 | – | the_event->err_msg = |
931 | – | strdup( "Error in parsing meta-data file!\n\tcutoffRadius is not a double or int.\n" ); |
932 | – | return 0; |
933 | – | break; |
934 | – | |
935 | – | case DOUBLE: |
936 | – | rcut = the_event->evt.asmt.rhs.dval; |
937 | – | have_rcut = 1; |
938 | – | return 1; |
939 | – | break; |
940 | – | |
941 | – | case INT: |
942 | – | rcut = (double)the_event->evt.asmt.rhs.ival; |
943 | – | have_rcut = 1; |
944 | – | return 1; |
945 | – | break; |
946 | – | |
947 | – | default: |
948 | – | the_event->err_msg = |
949 | – | strdup( "Error in parsing meta-data file!\n\tcutoffRadius unrecognized.\n" ); |
950 | – | return 0; |
951 | – | break; |
952 | – | } |
953 | – | break; |
954 | – | |
955 | – | case G_RSW: |
956 | – | switch( the_type ){ |
957 | – | |
958 | – | case STRING: |
959 | – | the_event->err_msg = |
960 | – | strdup( "Error in parsing meta-data file!\n\tswitchingRadius is not a double or int.\n" ); |
961 | – | return 0; |
962 | – | break; |
963 | – | |
964 | – | case DOUBLE: |
965 | – | rsw = the_event->evt.asmt.rhs.dval; |
966 | – | have_rsw = 1; |
967 | – | return 1; |
968 | – | break; |
969 | – | |
970 | – | case INT: |
971 | – | rsw = (double)the_event->evt.asmt.rhs.ival; |
972 | – | have_rsw = 1; |
973 | – | return 1; |
974 | – | break; |
975 | – | |
976 | – | default: |
977 | – | the_event->err_msg = |
978 | – | strdup( "Error in parsing meta-data file!\n\tswitchingRadius unrecognized.\n" ); |
979 | – | return 0; |
980 | – | break; |
981 | – | } |
982 | – | break; |
983 | – | |
984 | – | case G_DIELECTRIC: |
985 | – | switch( the_type ){ |
986 | – | |
987 | – | case STRING: |
988 | – | the_event->err_msg = |
989 | – | strdup( "Error in parsing meta-data file!\n\tdielectric is not a double or int.\n" ); |
990 | – | return 0; |
991 | – | break; |
992 | – | |
993 | – | case DOUBLE: |
994 | – | dielectric = the_event->evt.asmt.rhs.dval; |
995 | – | have_dielectric = 1; |
996 | – | return 1; |
997 | – | break; |
998 | – | |
999 | – | case INT: |
1000 | – | dielectric = (double)the_event->evt.asmt.rhs.ival; |
1001 | – | have_dielectric = 1; |
1002 | – | return 1; |
1003 | – | break; |
1004 | – | |
1005 | – | default: |
1006 | – | the_event->err_msg = |
1007 | – | strdup( "Error in parsing meta-data file!\n\tdielectric unrecognized.\n" ); |
1008 | – | return 0; |
1009 | – | break; |
1010 | – | } |
1011 | – | break; |
1012 | – | |
1013 | – | case G_TEMPSET: |
1014 | – | if( the_type == STRING ){ |
1015 | – | |
1016 | – | if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; |
1017 | – | else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; |
1018 | – | else{ |
1019 | – | the_event->err_msg = |
1020 | – | strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" ); |
1021 | – | return 0; |
1022 | – | } |
1023 | – | have_tempSet = 1; |
1024 | – | return 1; |
1025 | – | } |
1026 | – | |
1027 | – | the_event->err_msg = |
1028 | – | strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" ); |
1029 | – | return 0; |
1030 | – | break; |
1031 | – | |
1032 | – | case G_USEINITTIME: |
1033 | – | if( the_type == STRING ){ |
1034 | – | |
1035 | – | if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1; |
1036 | – | else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0; |
1037 | – | else{ |
1038 | – | the_event->err_msg = |
1039 | – | strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" ); |
1040 | – | return 0; |
1041 | – | } |
1042 | – | return 1; |
1043 | – | } |
1044 | – | |
1045 | – | the_event->err_msg = |
1046 | – | strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" ); |
1047 | – | return 0; |
1048 | – | break; |
1049 | – | |
1050 | – | case G_USEINIT_XS_STATE: |
1051 | – | if( the_type == STRING ){ |
1052 | – | |
1053 | – | if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) |
1054 | – | useInitXSstate = 1; |
1055 | – | else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) |
1056 | – | useInitXSstate = 0; |
1057 | – | else{ |
1058 | – | the_event->err_msg = |
1059 | – | strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" ); |
1060 | – | return 0; |
1061 | – | } |
1062 | – | return 1; |
1063 | – | } |
1064 | – | |
1065 | – | the_event->err_msg = |
1066 | – | strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" ); |
1067 | – | return 0; |
1068 | – | break; |
1069 | – | |
1070 | – | case G_USEPBC: |
1071 | – | if( the_type == STRING ){ |
1072 | – | |
1073 | – | if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; |
1074 | – | else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
1075 | – | else{ |
1076 | – | the_event->err_msg = |
1077 | – | strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
1078 | – | return 0; |
1079 | – | } |
1080 | – | return 1; |
1081 | – | } |
1082 | – | |
1083 | – | the_event->err_msg = |
1084 | – | strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
1085 | – | return 0; |
1086 | – | break; |
1087 | – | |
1088 | – | case G_USERF: |
1089 | – | if( the_type == STRING ){ |
1090 | – | |
1091 | – | if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
1092 | – | else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
1093 | – | else{ |
1094 | – | the_event->err_msg = |
1095 | – | strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" ); |
1096 | – | return 0; |
1097 | – | } |
1098 | – | return 1; |
1099 | – | } |
1100 | – | |
1101 | – | the_event->err_msg = |
1102 | – | strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" ); |
1103 | – | return 0; |
1104 | – | break; |
1105 | – | |
1106 | – | case G_TARGETPRESSURE: |
1107 | – | switch( the_type ){ |
1108 | – | |
1109 | – | case STRING: |
1110 | – | the_event->err_msg = |
1111 | – | strdup( "Error in parsing meta-data file!\n\ttargetPressure is not a double or int.\n" ); |
1112 | – | return 0; |
1113 | – | break; |
1114 | – | |
1115 | – | case DOUBLE: |
1116 | – | target_pressure = the_event->evt.asmt.rhs.dval; |
1117 | – | have_target_pressure = 1; |
1118 | – | return 1; |
1119 | – | break; |
1120 | – | |
1121 | – | case INT: |
1122 | – | target_pressure = (double)the_event->evt.asmt.rhs.ival; |
1123 | – | have_target_pressure = 1; |
1124 | – | return 1; |
1125 | – | break; |
1126 | – | |
1127 | – | default: |
1128 | – | the_event->err_msg = |
1129 | – | strdup( "Error in parsing meta-data file!\n\ttargetPressure unrecognized.\n" ); |
1130 | – | return 0; |
1131 | – | break; |
1132 | – | } |
1133 | – | break; |
1134 | – | |
1135 | – | case G_TAUTHERMOSTAT: |
1136 | – | switch( the_type ){ |
1137 | – | |
1138 | – | case STRING: |
1139 | – | the_event->err_msg = |
1140 | – | strdup( "Error in parsing meta-data file!\n\ttauThermostat is not a double or int.\n" ); |
1141 | – | return 0; |
1142 | – | break; |
1143 | – | |
1144 | – | case DOUBLE: |
1145 | – | tau_thermostat = the_event->evt.asmt.rhs.dval; |
1146 | – | have_tau_thermostat = 1; |
1147 | – | return 1; |
1148 | – | break; |
1149 | – | |
1150 | – | case INT: |
1151 | – | tau_thermostat = (double)the_event->evt.asmt.rhs.ival; |
1152 | – | have_tau_thermostat = 1; |
1153 | – | return 1; |
1154 | – | break; |
1155 | – | |
1156 | – | default: |
1157 | – | the_event->err_msg = |
1158 | – | strdup( "Error in parsing meta-data file!\n\ttauThermostat unrecognized.\n" ); |
1159 | – | return 0; |
1160 | – | break; |
1161 | – | } |
1162 | – | break; |
1163 | – | |
1164 | – | case G_TAUBAROSTAT: |
1165 | – | switch( the_type ){ |
1166 | – | |
1167 | – | case STRING: |
1168 | – | the_event->err_msg = |
1169 | – | strdup( "Error in parsing meta-data file!\n\ttauBarostat is not a double or int.\n" ); |
1170 | – | return 0; |
1171 | – | break; |
1172 | – | |
1173 | – | case DOUBLE: |
1174 | – | tau_barostat = the_event->evt.asmt.rhs.dval; |
1175 | – | have_tau_barostat = 1; |
1176 | – | return 1; |
1177 | – | break; |
1178 | – | |
1179 | – | case INT: |
1180 | – | tau_barostat = (double)the_event->evt.asmt.rhs.ival; |
1181 | – | have_tau_barostat = 1; |
1182 | – | return 1; |
1183 | – | break; |
1184 | – | |
1185 | – | default: |
1186 | – | the_event->err_msg = |
1187 | – | strdup( "Error in parsing meta-data file!\n\ttauBarostat unrecognized.\n" ); |
1188 | – | return 0; |
1189 | – | break; |
1190 | – | } |
1191 | – | break; |
1192 | – | |
1193 | – | case G_ZCONSTIME: |
1194 | – | switch( the_type ){ |
1195 | – | |
1196 | – | case STRING: |
1197 | – | the_event->err_msg = |
1198 | – | strdup( "Error in parsing meta-data file!\n\tzcons_time is not a double or int.\n" ); |
1199 | – | return 0; |
1200 | – | break; |
1201 | – | |
1202 | – | case DOUBLE: |
1203 | – | zcons_time = the_event->evt.asmt.rhs.dval; |
1204 | – | have_zcons_time = 1; |
1205 | – | return 1; |
1206 | – | break; |
1207 | – | |
1208 | – | case INT: |
1209 | – | zcons_time = (double)the_event->evt.asmt.rhs.ival; |
1210 | – | have_zcons_time = 1; |
1211 | – | return 1; |
1212 | – | break; |
1213 | – | |
1214 | – | default: |
1215 | – | the_event->err_msg = |
1216 | – | strdup( "Error in parsing meta-data file!\n\tzcons_time unrecognized.\n" ); |
1217 | – | return 0; |
1218 | – | break; |
1219 | – | } |
1220 | – | break; |
1221 | – | |
1222 | – | case G_ZCONSTOL: |
1223 | – | switch( the_type ){ |
1224 | – | |
1225 | – | case STRING: |
1226 | – | the_event->err_msg = |
1227 | – | strdup( "Error in parsing meta-data file!\n\tzcons_tol is not a double or int.\n" ); |
1228 | – | return 0; |
1229 | – | break; |
1230 | – | |
1231 | – | case DOUBLE: |
1232 | – | zcons_tol = the_event->evt.asmt.rhs.dval; |
1233 | – | have_zcons_tol = 1; |
1234 | – | return 1; |
1235 | – | break; |
1236 | – | |
1237 | – | case INT: |
1238 | – | zcons_tol = (double)the_event->evt.asmt.rhs.ival; |
1239 | – | have_zcons_tol = 1; |
1240 | – | return 1; |
1241 | – | break; |
1242 | – | |
1243 | – | default: |
1244 | – | the_event->err_msg = |
1245 | – | strdup( "Error in parsing meta-data file!\n\tzcons_ol unrecognized.\n" ); |
1246 | – | return 0; |
1247 | – | break; |
1248 | – | } |
1249 | – | break; |
1250 | – | |
1251 | – | case G_ZCONSFORCEPOLICY: |
1252 | – | switch( the_type ){ |
1253 | – | |
1254 | – | case STRING: |
1255 | – | strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval); |
1256 | – | |
1257 | – | for(int i = 0; zconsForcePolicy[i] != '\0'; i++) |
1258 | – | { |
1259 | – | zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); |
1260 | – | } |
1261 | – | have_zcons_force_policy = 1; |
1262 | – | return 1; |
1263 | – | break; |
1264 | – | |
1265 | – | case DOUBLE: |
1266 | – | the_event->err_msg = |
1267 | – | strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" ); |
1268 | – | return 0; |
1269 | – | break; |
1270 | – | |
1271 | – | case INT: |
1272 | – | the_event->err_msg = |
1273 | – | strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" ); |
1274 | – | return 0; |
1275 | – | break; |
1276 | – | |
1277 | – | default: |
1278 | – | the_event->err_msg = |
1279 | – | strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy unrecognized.\n" ); |
1280 | – | return 0; |
1281 | – | break; |
1282 | – | } |
1283 | – | break; |
1284 | – | |
1285 | – | case G_ZCONSGAP: |
1286 | – | switch( the_type ){ |
1287 | – | |
1288 | – | case STRING: |
1289 | – | the_event->err_msg = |
1290 | – | strdup( "Error in parsing meta-data file!\n\tzcons_gap is not a double or int.\n" ); |
1291 | – | return 0; |
1292 | – | break; |
1293 | – | |
1294 | – | case DOUBLE: |
1295 | – | zcons_gap = the_event->evt.asmt.rhs.dval; |
1296 | – | have_zcons_gap= 1; |
1297 | – | return 1; |
1298 | – | break; |
1299 | – | |
1300 | – | case INT: |
1301 | – | zcons_gap= (double)the_event->evt.asmt.rhs.ival; |
1302 | – | have_zcons_gap= 1; |
1303 | – | return 1; |
1304 | – | break; |
1305 | – | |
1306 | – | default: |
1307 | – | the_event->err_msg = |
1308 | – | strdup( "Error in parsing meta-data file!\n\tzcons_gap unrecognized.\n" ); |
1309 | – | return 0; |
1310 | – | break; |
1311 | – | } |
1312 | – | break; |
1313 | – | |
1314 | – | case G_ZCONSFIXTIME: |
1315 | – | switch( the_type ){ |
1316 | – | |
1317 | – | case STRING: |
1318 | – | the_event->err_msg = |
1319 | – | strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not a double or int.\n" ); |
1320 | – | return 0; |
1321 | – | break; |
1322 | – | |
1323 | – | case DOUBLE: |
1324 | – | zcons_fixtime= the_event->evt.asmt.rhs.dval; |
1325 | – | have_zcons_fixtime= 1; |
1326 | – | return 1; |
1327 | – | break; |
1328 | – | |
1329 | – | case INT: |
1330 | – | zcons_fixtime= (double)the_event->evt.asmt.rhs.ival; |
1331 | – | have_zcons_fixtime= 1; |
1332 | – | return 1; |
1333 | – | break; |
1334 | – | |
1335 | – | default: |
1336 | – | the_event->err_msg = |
1337 | – | strdup( "Error in parsing meta-data file!\n\tzcons_fixtime unrecognized.\n" ); |
1338 | – | return 0; |
1339 | – | break; |
1340 | – | } |
1341 | – | break; |
1342 | – | |
1343 | – | case G_ZCONSUSINGSMD: |
1344 | – | switch( the_type ){ |
1345 | – | |
1346 | – | case STRING: |
1347 | – | the_event->err_msg = |
1348 | – | strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an int.\n" ); |
1349 | – | return 0; |
1350 | – | break; |
1351 | – | |
1352 | – | case DOUBLE: |
1353 | – | the_event->err_msg = |
1354 | – | strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an int.\n" ); |
1355 | – | return 0; |
1356 | – | break; |
1357 | – | |
1358 | – | case INT: |
1359 | – | zcons_using_smd= the_event->evt.asmt.rhs.ival; |
1360 | – | have_zcons_using_smd= 1; |
1361 | – | return 1; |
1362 | – | break; |
1363 | – | |
1364 | – | default: |
1365 | – | the_event->err_msg = |
1366 | – | strdup( "Error in parsing meta-data file!\n\tzcons_usingsmd unrecognized.\n" ); |
1367 | – | return 0; |
1368 | – | break; |
1369 | – | } |
1370 | – | break; |
1371 | – | |
1372 | – | case G_MINIMIZER: |
1373 | – | switch( the_type ){ |
1374 | – | |
1375 | – | case STRING: |
1376 | – | strcpy(minimizer_name, the_event->evt.asmt.rhs.sval); |
1377 | – | |
1378 | – | for(int i = 0; zconsForcePolicy[i] != '\0'; i++){ |
1379 | – | zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); |
1380 | – | } |
1381 | – | have_minimizer= 1; |
1382 | – | return 1; |
1383 | – | break; |
1384 | – | |
1385 | – | case DOUBLE: |
1386 | – | the_event->err_msg = |
1387 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" ); |
1388 | – | return 0; |
1389 | – | break; |
1390 | – | |
1391 | – | case INT: |
1392 | – | the_event->err_msg = |
1393 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" ); |
1394 | – | return 0; |
1395 | – | break; |
1396 | – | |
1397 | – | default: |
1398 | – | the_event->err_msg = |
1399 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_name unrecognized.\n" ); |
1400 | – | return 0; |
1401 | – | break; |
1402 | – | } |
1403 | – | break; |
1404 | – | |
1405 | – | case G_MIN_MAXITER: |
1406 | – | switch( the_type ){ |
1407 | – | |
1408 | – | case STRING: |
1409 | – | the_event->err_msg = |
1410 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration is not a double or int.\n" ); |
1411 | – | return 1; |
1412 | – | break; |
1413 | – | |
1414 | – | case DOUBLE: |
1415 | – | minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval; |
1416 | – | have_minimizer_maxiteration = 1; |
1417 | – | return 1; |
1418 | – | break; |
1419 | – | |
1420 | – | case INT: |
1421 | – | minimizer_maxiteration = the_event->evt.asmt.rhs.ival; |
1422 | – | have_minimizer_maxiteration = 1; |
1423 | – | return 1; |
1424 | – | break; |
1425 | – | |
1426 | – | default: |
1427 | – | the_event->err_msg = |
1428 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration unrecognized.\n" ); |
1429 | – | return 0; |
1430 | – | break; |
1431 | – | } |
1432 | – | break; |
1433 | – | |
1434 | – | case G_MIN_WRITEFRQ: |
1435 | – | switch( the_type ){ |
1436 | – | |
1437 | – | case STRING: |
1438 | – | the_event->err_msg = |
1439 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" ); |
1440 | – | return 1; |
1441 | – | break; |
1442 | – | |
1443 | – | case DOUBLE: |
1444 | – | the_event->err_msg = |
1445 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" ); |
1446 | – | return 1; |
1447 | – | break; |
1448 | – | |
1449 | – | case INT: |
1450 | – | minimizer_writefrq= the_event->evt.asmt.rhs.ival; |
1451 | – | have_minimizer_writefrq = 1; |
1452 | – | return 1; |
1453 | – | break; |
1454 | – | |
1455 | – | default: |
1456 | – | the_event->err_msg = |
1457 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq unrecognized.\n" ); |
1458 | – | return 0; |
1459 | – | break; |
1460 | – | } |
1461 | – | break; |
1462 | – | |
1463 | – | case G_MIN_STEPSIZE: |
1464 | – | switch( the_type ){ |
1465 | – | |
1466 | – | case STRING: |
1467 | – | the_event->err_msg = |
1468 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq is not a double or int.\n" ); |
1469 | – | return 1; |
1470 | – | break; |
1471 | – | |
1472 | – | case DOUBLE: |
1473 | – | minimizer_stepsize= the_event->evt.asmt.rhs.dval; |
1474 | – | have_minimizer_stepsize = 1; |
1475 | – | return 1; |
1476 | – | break; |
1477 | – | |
1478 | – | case INT: |
1479 | – | minimizer_stepsize= the_event->evt.asmt.rhs.ival; |
1480 | – | have_minimizer_stepsize = 1; |
1481 | – | return 1; |
1482 | – | break; |
1483 | – | |
1484 | – | default: |
1485 | – | the_event->err_msg = |
1486 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq unrecognized.\n" ); |
1487 | – | return 0; |
1488 | – | break; |
1489 | – | } |
1490 | – | break; |
1491 | – | |
1492 | – | case G_MIN_FTOL: |
1493 | – | switch( the_type ){ |
1494 | – | |
1495 | – | case STRING: |
1496 | – | the_event->err_msg = |
1497 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_ftol is not a double or int.\n" ); |
1498 | – | return 1; |
1499 | – | break; |
1500 | – | |
1501 | – | case DOUBLE: |
1502 | – | minimizer_ftol= the_event->evt.asmt.rhs.dval; |
1503 | – | have_minimizer_ftol = 1; |
1504 | – | return 1; |
1505 | – | break; |
1506 | – | |
1507 | – | case INT: |
1508 | – | minimizer_ftol= the_event->evt.asmt.rhs.ival; |
1509 | – | have_minimizer_ftol = 1; |
1510 | – | return 1; |
1511 | – | break; |
1512 | – | |
1513 | – | default: |
1514 | – | the_event->err_msg = |
1515 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_ftol unrecognized.\n" ); |
1516 | – | return 0; |
1517 | – | break; |
1518 | – | } |
1519 | – | break; |
1520 | – | |
1521 | – | case G_MIN_GTOL: |
1522 | – | switch( the_type ){ |
1523 | – | |
1524 | – | case STRING: |
1525 | – | the_event->err_msg = |
1526 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_gtol is not a double or int.\n" ); |
1527 | – | return 1; |
1528 | – | break; |
1529 | – | |
1530 | – | case DOUBLE: |
1531 | – | minimizer_gtol= the_event->evt.asmt.rhs.dval; |
1532 | – | have_minimizer_gtol = 1; |
1533 | – | return 1; |
1534 | – | break; |
1535 | – | |
1536 | – | case INT: |
1537 | – | minimizer_gtol= the_event->evt.asmt.rhs.ival; |
1538 | – | have_minimizer_gtol = 1; |
1539 | – | return 1; |
1540 | – | break; |
1541 | – | |
1542 | – | default: |
1543 | – | the_event->err_msg = |
1544 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_gtol unrecognized.\n" ); |
1545 | – | return 0; |
1546 | – | break; |
1547 | – | } |
1548 | – | break; |
1549 | – | |
1550 | – | case G_MIN_LSMAXITER: |
1551 | – | switch( the_type ){ |
1552 | – | |
1553 | – | case STRING: |
1554 | – | the_event->err_msg = |
1555 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" ); |
1556 | – | return 1; |
1557 | – | break; |
1558 | – | |
1559 | – | case DOUBLE: |
1560 | – | the_event->err_msg = |
1561 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" ); |
1562 | – | return 1; |
1563 | – | break; |
1564 | – | |
1565 | – | case INT: |
1566 | – | minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival; |
1567 | – | have_minimizer_ls_maxiteration = 1; |
1568 | – | return 1; |
1569 | – | break; |
1570 | – | |
1571 | – | default: |
1572 | – | the_event->err_msg = |
1573 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration unrecognized.\n" ); |
1574 | – | return 0; |
1575 | – | break; |
1576 | – | } |
1577 | – | break; |
1578 | – | |
1579 | – | case G_MIN_LSTOL: |
1580 | – | switch( the_type ){ |
1581 | – | |
1582 | – | case STRING: |
1583 | – | the_event->err_msg = |
1584 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol is not a double or int.\n" ); |
1585 | – | return 1; |
1586 | – | break; |
1587 | – | |
1588 | – | case DOUBLE: |
1589 | – | minimizer_ls_tol= the_event->evt.asmt.rhs.dval; |
1590 | – | have_minimizer_ls_tol = 1; |
1591 | – | return 1; |
1592 | – | break; |
1593 | – | |
1594 | – | case INT: |
1595 | – | minimizer_ls_tol= the_event->evt.asmt.rhs.ival; |
1596 | – | have_minimizer_ls_tol = 1; |
1597 | – | return 1; |
1598 | – | break; |
1599 | – | |
1600 | – | default: |
1601 | – | the_event->err_msg = |
1602 | – | strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol unrecognized.\n" ); |
1603 | – | return 0; |
1604 | – | break; |
1605 | – | } |
1606 | – | break; |
1607 | – | |
1608 | – | // add more token cases here. |
1609 | – | case G_SEED: |
1610 | – | switch( the_type ){ |
1611 | – | |
1612 | – | case STRING: |
1613 | – | the_event->err_msg = |
1614 | – | strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" ); |
1615 | – | return 0; |
1616 | – | return 0; |
1617 | – | break; |
1618 | – | |
1619 | – | case DOUBLE: |
1620 | – | have_seed = 1; |
1621 | – | seed = (int)the_event->evt.asmt.rhs.dval; |
1622 | – | return 1; |
1623 | – | break; |
1624 | – | |
1625 | – | case INT: |
1626 | – | have_seed = 1; |
1627 | – | seed = the_event->evt.asmt.rhs.ival ; |
1628 | – | return 1; |
1629 | – | break; |
1630 | – | |
1631 | – | default: |
1632 | – | the_event->err_msg = |
1633 | – | strdup( "Error in parsing meta-data file!\n\tseed unrecognized.\n" ); |
1634 | – | return 0; |
1635 | – | break; |
1636 | – | } |
1637 | – | break; |
1638 | – | |
1639 | – | case G_USE_SOLID_THERM_INT: |
1640 | – | if( the_type == STRING ){ |
1641 | – | |
1642 | – | if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1; |
1643 | – | else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0; |
1644 | – | else{ |
1645 | – | the_event->err_msg = |
1646 | – | strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" ); |
1647 | – | return 0; |
1648 | – | } |
1649 | – | return 1; |
1650 | – | } |
1651 | – | |
1652 | – | the_event->err_msg = |
1653 | – | strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" ); |
1654 | – | return 0; |
1655 | – | break; |
1656 | – | |
1657 | – | case G_USE_LIQUID_THERM_INT: |
1658 | – | if( the_type == STRING ){ |
1659 | – | |
1660 | – | if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1; |
1661 | – | else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0; |
1662 | – | else{ |
1663 | – | the_event->err_msg = |
1664 | – | strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" ); |
1665 | – | return 0; |
1666 | – | } |
1667 | – | return 1; |
1668 | – | } |
1669 | – | |
1670 | – | the_event->err_msg = |
1671 | – | strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" ); |
1672 | – | return 0; |
1673 | – | break; |
1674 | – | |
1675 | – | case G_THERM_INT_LAMBDA: |
1676 | – | switch( the_type ){ |
1677 | – | |
1678 | – | case STRING: |
1679 | – | the_event->err_msg = |
1680 | – | strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda is not a double or int.\n" ); |
1681 | – | return 1; |
1682 | – | break; |
1683 | – | |
1684 | – | case DOUBLE: |
1685 | – | thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval; |
1686 | – | have_thermodynamic_integration_lambda = 1; |
1687 | – | return 1; |
1688 | – | break; |
1689 | – | |
1690 | – | case INT: |
1691 | – | thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval; |
1692 | – | have_thermodynamic_integration_lambda = 1; |
1693 | – | return 1; |
1694 | – | break; |
1695 | – | |
1696 | – | default: |
1697 | – | the_event->err_msg = |
1698 | – | strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda unrecognized.\n" ); |
1699 | – | return 0; |
1700 | – | break; |
1701 | – | } |
1702 | – | break; |
1703 | – | |
1704 | – | case G_THERM_INT_K: |
1705 | – | switch( the_type ){ |
1706 | – | |
1707 | – | case STRING: |
1708 | – | the_event->err_msg = |
1709 | – | strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK is not a double or int.\n" ); |
1710 | – | return 1; |
1711 | – | break; |
1712 | – | |
1713 | – | case DOUBLE: |
1714 | – | thermodynamic_integration_k = the_event->evt.asmt.rhs.dval; |
1715 | – | have_thermodynamic_integration_k = 1; |
1716 | – | return 1; |
1717 | – | break; |
1718 | – | |
1719 | – | case INT: |
1720 | – | thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval; |
1721 | – | have_thermodynamic_integration_k = 1; |
1722 | – | return 1; |
1723 | – | break; |
1724 | – | |
1725 | – | default: |
1726 | – | the_event->err_msg = |
1727 | – | strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK unrecognized.\n" ); |
1728 | – | return 0; |
1729 | – | break; |
1730 | – | } |
1731 | – | break; |
1732 | – | |
1733 | – | case G_FORCEFIELD_VARIANT: |
1734 | – | if( the_type == STRING ){ |
1735 | – | strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval ); |
1736 | – | have_forcefield_variant = 1; |
1737 | – | return 1; |
1738 | – | } |
1739 | – | |
1740 | – | the_event->err_msg = |
1741 | – | strdup( "Error in parsing meta-data file!\n\tforceFieldVariant was not a string assignment.\n" ); |
1742 | – | return 0; |
1743 | – | break; |
1744 | – | // add more token cases here. |
200 | ||
201 | < | case G_FORCEFIELD_FILENAME: |
202 | < | if( the_type == STRING ){ |
203 | < | strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval ); |
204 | < | have_forcefield_filename = 1; |
205 | < | return 1; |
206 | < | } |
207 | < | |
208 | < | the_event->err_msg = |
1754 | < | strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" ); |
1755 | < | return 0; |
1756 | < | break; |
1757 | < | |
1758 | < | case G_THERM_INT_DIST_SPRING: |
1759 | < | switch( the_type ){ |
1760 | < | |
1761 | < | case STRING: |
1762 | < | the_event->err_msg = |
1763 | < | strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" ); |
1764 | < | return 1; |
1765 | < | break; |
1766 | < | |
1767 | < | case DOUBLE: |
1768 | < | therm_int_dist_spring = the_event->evt.asmt.rhs.dval; |
1769 | < | have_dist_spring_constant = 1; |
1770 | < | return 1; |
1771 | < | break; |
1772 | < | |
1773 | < | case INT: |
1774 | < | therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval; |
1775 | < | have_dist_spring_constant = 1; |
1776 | < | return 1; |
1777 | < | break; |
1778 | < | |
1779 | < | default: |
1780 | < | the_event->err_msg = |
1781 | < | strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" ); |
1782 | < | return 0; |
1783 | < | break; |
1784 | < | } |
1785 | < | break; |
1786 | < | |
1787 | < | case G_THERM_INT_THETA_SPRING: |
1788 | < | switch( the_type ){ |
1789 | < | |
1790 | < | case STRING: |
1791 | < | the_event->err_msg = |
1792 | < | strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" ); |
1793 | < | return 1; |
1794 | < | break; |
1795 | < | |
1796 | < | case DOUBLE: |
1797 | < | therm_int_theta_spring = the_event->evt.asmt.rhs.dval; |
1798 | < | have_theta_spring_constant = 1; |
1799 | < | return 1; |
1800 | < | break; |
1801 | < | |
1802 | < | case INT: |
1803 | < | therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval; |
1804 | < | have_theta_spring_constant = 1; |
1805 | < | return 1; |
1806 | < | break; |
1807 | < | |
1808 | < | default: |
1809 | < | the_event->err_msg = |
1810 | < | strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" ); |
1811 | < | return 0; |
1812 | < | break; |
1813 | < | } |
1814 | < | break; |
1815 | < | |
1816 | < | case G_THERM_INT_OMEGA_SPRING: |
1817 | < | switch( the_type ){ |
1818 | < | |
1819 | < | case STRING: |
1820 | < | the_event->err_msg = |
1821 | < | strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" ); |
1822 | < | return 1; |
1823 | < | break; |
1824 | < | |
1825 | < | case DOUBLE: |
1826 | < | therm_int_omega_spring = the_event->evt.asmt.rhs.dval; |
1827 | < | have_omega_spring_constant = 1; |
1828 | < | return 1; |
1829 | < | break; |
1830 | < | |
1831 | < | case INT: |
1832 | < | therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval; |
1833 | < | have_omega_spring_constant = 1; |
1834 | < | return 1; |
1835 | < | break; |
1836 | < | |
1837 | < | default: |
1838 | < | the_event->err_msg = |
1839 | < | strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" ); |
1840 | < | return 0; |
1841 | < | break; |
1842 | < | } |
1843 | < | break; |
1844 | < | |
1845 | < | case G_SURFACETENSION: |
1846 | < | switch( the_type ){ |
1847 | < | |
1848 | < | case STRING: |
1849 | < | the_event->err_msg = |
1850 | < | strdup( "Error in parsing meta-data file!\n\tsurfaceTension is not a double or int.\n" ); |
1851 | < | return 1; |
1852 | < | break; |
1853 | < | |
1854 | < | case DOUBLE: |
1855 | < | surface_tension= the_event->evt.asmt.rhs.dval; |
1856 | < | have_surface_tension = 1; |
1857 | < | return 1; |
1858 | < | break; |
1859 | < | |
1860 | < | case INT: |
1861 | < | surface_tension = (double)the_event->evt.asmt.rhs.dval; |
1862 | < | have_surface_tension = 1; |
1863 | < | return 1; |
1864 | < | break; |
1865 | < | |
1866 | < | default: |
1867 | < | the_event->err_msg = |
1868 | < | strdup( "Error in parsing meta-data file!\n\tsurfaceTension unrecognized.\n" ); |
1869 | < | return 0; |
1870 | < | break; |
1871 | < | } |
1872 | < | break; |
1873 | < | |
1874 | < | |
1875 | < | |
1876 | < | // add more token cases here. |
1877 | < | } |
1878 | < | } |
1879 | < | |
1880 | < | switch( the_type ){ |
1881 | < | |
1882 | < | case STRING: |
1883 | < | sprintf( err, |
1884 | < | "\tUnrecognized assignment:\n" |
1885 | < | "\t\t-> %s = %s\n", |
1886 | < | lhs, the_event->evt.asmt.rhs.sval ); |
1887 | < | break; |
1888 | < | |
1889 | < | case DOUBLE: |
1890 | < | sprintf( err, |
1891 | < | "\tUnrecognized assignment:\n" |
1892 | < | "\t\t-> %s = %lf\n", |
1893 | < | lhs, the_event->evt.asmt.rhs.dval ); |
1894 | < | break; |
1895 | < | |
1896 | < | case INT: |
1897 | < | sprintf( err, |
1898 | < | "\tUnrecognized assignment:\n" |
1899 | < | "\t\t-> %s = %d\n", |
1900 | < | lhs, the_event->evt.asmt.rhs.ival ); |
1901 | < | break; |
1902 | < | |
1903 | < | default: |
1904 | < | sprintf( err, |
1905 | < | "\tUnrecognized assignment:\n" |
1906 | < | "\t\t-> %s = ?\n", |
1907 | < | lhs ); |
1908 | < | break; |
1909 | < | } |
1910 | < | |
1911 | < | the_event->err_msg = strdup( err ); |
1912 | < | return 0; |
1913 | < | } |
1914 | < | |
1915 | < | char* Globals::checkMe( void ){ |
1916 | < | |
1917 | < | char err[300]; |
1918 | < | short int have_err = 0; |
1919 | < | |
1920 | < | strcpy( err, "The following required keywords are missing:\n" ); |
1921 | < | |
1922 | < | if( !have_force_field ){ |
1923 | < | strcat( err, "\t\t->forceField\n" ); |
1924 | < | have_err= 1; |
1925 | < | } |
1926 | < | |
1927 | < | if( !have_n_components ){ |
1928 | < | strcat( err, "\t\t->nComponents\n" ); |
1929 | < | have_err= 1; |
1930 | < | } |
1931 | < | |
1932 | < | |
1933 | < | if ( !have_ensemble ) { |
1934 | < | // I'm not doing MD: |
1935 | < | if ( !have_minimizer ) { |
1936 | < | // I'm not doing MD or minimization: |
1937 | < | strcat( err, "\t\t->either ensemble or minimizer must be set!\n" ); |
1938 | < | have_err = 1; |
201 | > | bool Globals::addMoleculeStamp(MoleculeStamp* molStamp) { |
202 | > | std::string molStampName = molStamp->getName(); |
203 | > | std::map<std::string, MoleculeStamp*>::iterator i; |
204 | > | bool ret = false; |
205 | > | i = moleculeStamps_.find(molStampName); |
206 | > | if (i == moleculeStamps_.end()) { |
207 | > | moleculeStamps_.insert(std::map<std::string, MoleculeStamp*>::value_type(molStampName, molStamp)); |
208 | > | ret = true; |
209 | } else { | |
210 | < | // I'm a minimizer: |
210 | > | std::ostringstream oss; |
211 | > | oss << "Globals Error: Molecule Stamp " << molStamp->getName() << "appears multiple times\n"; |
212 | > | throw OOPSEException(oss.str()); |
213 | } | |
214 | < | } else { |
1943 | < | // I *am* doing MD: |
1944 | < | if( !have_dt ){ |
1945 | < | strcat( err, "\t\t->dt (timestep in fs)\n" ); |
1946 | < | have_err= 1; |
1947 | < | } |
1948 | < | if( !have_run_time ){ |
1949 | < | strcat( err, "\t\t->runTime (total run time in fs)\n" ); |
1950 | < | have_err= 1; |
1951 | < | } |
1952 | < | } |
1953 | < | |
1954 | < | if( have_err ) return strdup( err ); |
1955 | < | |
1956 | < | return NULL; |
214 | > | return ret; |
215 | } | |
216 | + | |
217 | ||
1959 | – | int Globals::globalEnd( event* the_event ){ |
1960 | – | |
1961 | – | the_event->err_msg = checkMe(); |
1962 | – | if( the_event->err_msg != NULL ) return 0; |
1963 | – | |
1964 | – | return 1; |
218 | } | |
1966 | – |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |