# | Line 42 | Line 42 | |
---|---|---|
42 | #include <stdlib.h> | |
43 | #include <stdio.h> | |
44 | #include <string.h> | |
45 | + | #include <string> |
46 | ||
47 | #include "io/Globals.hpp" | |
48 | #include "utils/simError.h" | |
# | Line 49 | Line 50 | |
50 | #include "io/mpiBASS.h" | |
51 | #endif // is_mpi | |
52 | ||
53 | < | /* |
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 | < | */ |
53 | > | #include "io/ParamConstraint.hpp" |
54 | ||
55 | < | //required parameters |
56 | < | #define G_FORCEFIELD 1 |
57 | < | #define G_NCOMPONENTS 2 |
63 | < | #define G_TARGETTEMP 3 |
64 | < | #define G_ENSEMBLE 4 |
65 | < | #define G_DT 5 |
66 | < | #define G_RUNTIME 6 |
55 | > | #define DefineParameter(NAME,KEYWORD) \ |
56 | > | NAME.setKeyword(KEYWORD); \ |
57 | > | parameters_.insert(std::make_pair(std::string(KEYWORD), &NAME)); |
58 | ||
59 | < | //optional parameters |
60 | < | #define G_INITIALCONFIG 7 |
61 | < | #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_TARGETSTRESS 57 |
59 | > | #define DefineOptionalParameter(NAME,KEYWORD) \ |
60 | > | NAME.setKeyword(KEYWORD); NAME.setOptional(true); \ |
61 | > | parameters_.insert(std::make_pair(std::string(KEYWORD), &NAME)); |
62 | ||
63 | < | Globals::Globals(){ |
64 | < | initalize(); |
65 | < | } |
63 | > | #define DefineOptionalParameterWithDefaultValue(NAME,KEYWORD, DEFAULTVALUE) \ |
64 | > | NAME.setKeyword(KEYWORD); NAME.setOptional(true); NAME.setDefaultValue(DEFAULTVALUE); \ |
65 | > | parameters_.insert(std::make_pair(std::string(KEYWORD), &NAME)); |
66 | ||
67 | < | Globals::~Globals(){ |
68 | < | int i; |
127 | < | if( components != NULL ){ |
128 | < | for( i=0; i<n_components; i++ ) delete components[i]; |
129 | < | delete[] components; |
130 | < | } |
131 | < | } |
67 | > | #define CheckParameter(NAME, CONSTRAINT) \ |
68 | > | if (!NAME.empty()) { if (!(CONSTRAINT)(NAME.getData())) { sprintf(painCave.errMsg,"Error in checking %s : should be %s\n",NAME.getKeyword().c_str(),(CONSTRAINT).getConstraintDescription().c_str()); painCave.isFatal = 1; painCave.severity = OOPSE_ERROR; simError();} } |
69 | ||
70 | < | void Globals::initalize(){ |
71 | < | int i; |
70 | > | Globals::Globals(){ |
71 | > | |
72 | > | DefineParameter(ForceField, "forceField") |
73 | > | DefineParameter(NComponents, "nComponents") |
74 | > | |
75 | > | DefineOptionalParameter(TargetTemp, "targetTemp"); |
76 | > | DefineOptionalParameter(Ensemble, "ensemble"); |
77 | > | DefineOptionalParameter(Dt, "dt"); |
78 | > | DefineOptionalParameter(RunTime, "runTime"); |
79 | > | DefineOptionalParameter(InitialConfig, "initialConfig"); |
80 | > | DefineOptionalParameter(FinalConfig, "finalConfig"); |
81 | > | DefineOptionalParameter(NMol, "nMol"); |
82 | > | DefineOptionalParameter(Density, "density"); |
83 | > | DefineOptionalParameter(Box, "box"); |
84 | > | DefineOptionalParameter(BoxX, "boxX"); |
85 | > | DefineOptionalParameter(BoxY, "boxY"); |
86 | > | DefineOptionalParameter(BoxZ, "boxZ"); |
87 | > | DefineOptionalParameter(SampleTime, "sampleTime"); |
88 | > | DefineOptionalParameter(ResetTime, "resetTime"); |
89 | > | DefineOptionalParameter(StatusTime, "statusTime"); |
90 | > | DefineOptionalParameter(CutoffRadius, "cutoffRadius"); |
91 | > | DefineOptionalParameter(SwitchingRadius, "switchingRadius"); |
92 | > | DefineOptionalParameter(Dielectric, "dielectric"); |
93 | > | DefineOptionalParameter(TempSet, "tempSet"); |
94 | > | DefineOptionalParameter(ThermalTime, "thermalTime"); |
95 | > | DefineOptionalParameter(TargetPressure, "targetPressure"); |
96 | > | DefineOptionalParameter(TauThermostat, "tauThermostat"); |
97 | > | DefineOptionalParameter(TauBarostat, "tauBarostat"); |
98 | > | DefineOptionalParameter(ZconsTime, "zconsTime"); |
99 | > | DefineOptionalParameter(NZconstraints, "nZconstraints"); |
100 | > | DefineOptionalParameter(ZconsTol, "zconsTol"); |
101 | > | DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy"); |
102 | > | DefineOptionalParameter(Seed, "seed"); |
103 | > | DefineOptionalParameter(Minimizer, "minimizer"); |
104 | > | DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter"); |
105 | > | DefineOptionalParameter(MinimizerWriteFrq, "minimizerWriteFrq"); |
106 | > | DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize"); |
107 | > | DefineOptionalParameter(MinimizerFTol, "minimizerFTol"); |
108 | > | DefineOptionalParameter(MinimizerGTol, "minimizerGTol"); |
109 | > | DefineOptionalParameter(MinimizerLSTol, "minimizerLSTol"); |
110 | > | DefineOptionalParameter(MinimizerLSMaxIter, "minimizerLSMaxIter"); |
111 | > | DefineOptionalParameter(ZconsGap, "zconsGap"); |
112 | > | DefineOptionalParameter(ZconsFixtime, "zconsFixtime"); |
113 | > | DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD"); |
114 | > | DefineOptionalParameter(ThermodynamicIntegrationLambda, "thermodynamicIntegrationLambda"); |
115 | > | DefineOptionalParameter(ThermodynamicIntegrationK, "thermodynamicIntegrationK"); |
116 | > | DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant"); |
117 | > | DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName"); |
118 | > | DefineOptionalParameter(ThermIntDistSpringConst, "thermIntDistSpringConst"); |
119 | > | DefineOptionalParameter(ThermIntThetaSpringConst, "thermIntThetaSpringConst"); |
120 | > | DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst"); |
121 | > | DefineOptionalParameter(SurfaceTension, "surfaceTension"); |
122 | > | DefineOptionalParameter(PrintPressureTensor, "printPressureTensor"); |
123 | > | DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod"); |
124 | > | DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); |
125 | > | DefineOptionalParameter(StatFileFormat, "statFileFormat"); |
126 | ||
127 | < | components = NULL; |
127 | > | DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard"); |
128 | > | DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true); |
129 | > | DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false); |
130 | > | DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false); |
131 | > | DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6); |
132 | > | DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false); |
133 | > | DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false); |
134 | > | DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0); |
135 | > | DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5); |
136 | > | DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5); |
137 | > | DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5); |
138 | > | DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0); |
139 | > | DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); |
140 | ||
141 | < | 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("targetStress", G_TARGETSTRESS)); |
141 | > | } |
142 | ||
143 | + | int Globals::globalAssign( event* the_event ){ |
144 | + | char errorMessage[65535]; |
145 | + | int key; |
146 | + | interface_assign_type the_type = the_event->evt.asmt.asmt_type; |
147 | + | char* lhs = the_event->evt.asmt.lhs; |
148 | + | std::string keyword(lhs); |
149 | ||
150 | < | 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 |
150 | > | bool result = false; |
151 | ||
152 | < | have_force_field = 0; |
153 | < | have_n_components = 0; |
154 | < | have_target_temp = 0; |
155 | < | have_ensemble = 0; |
156 | < | have_dt = 0; |
157 | < | have_run_time = 0; |
152 | > | /**@todo fix memory leak */ |
153 | > | ParamMap::iterator i =parameters_.find(keyword); |
154 | > | if (i != parameters_.end()) { |
155 | > | if( the_type == STRING ){ |
156 | > | result = i->second->setData(std::string(the_event->evt.asmt.rhs.sval)); |
157 | > | if (!result ) { |
158 | > | sprintf(errorMessage, "Error in parsing %s: expect %s, but get a string \"%s\".\n", keyword.c_str(), i->second->getParamType().c_str(), the_event->evt.asmt.rhs.sval); |
159 | > | the_event->err_msg = strdup(errorMessage); |
160 | > | } |
161 | > | } else if( the_type == DOUBLE ){ |
162 | > | result = i->second->setData(the_event->evt.asmt.rhs.dval); |
163 | > | if (!result ) |
164 | > | sprintf(errorMessage, "Error in parsing %s: expect %s, but get a double %f.\n", keyword.c_str(), i->second->getParamType().c_str(), the_event->evt.asmt.rhs.dval ); |
165 | > | the_event->err_msg = strdup(errorMessage); |
166 | > | } |
167 | > | else if (the_type == INT ){ |
168 | > | result = i->second->setData(the_event->evt.asmt.rhs.ival); |
169 | > | if (!result ) |
170 | > | sprintf(errorMessage, "Error in parsing %s: expect %s, but get an int %d.\n", keyword.c_str(), i->second->getParamType().c_str(), the_event->evt.asmt.rhs.ival ); |
171 | > | the_event->err_msg = strdup(errorMessage); |
172 | > | |
173 | > | } else { |
174 | > | sprintf(errorMessage, "Internal error of parser\n"); |
175 | > | the_event->err_msg = strdup(errorMessage); |
176 | > | } |
177 | > | } else { |
178 | > | sprintf(errorMessage, "%s is an unrecognized keyword\n", keyword.c_str() ); |
179 | > | the_event->err_msg = strdup(errorMessage); |
180 | > | } |
181 | > | |
182 | > | if (keyword == "nComponents" && getNComponents() > 0) { |
183 | > | components = new Component*[getNComponents()]; |
184 | > | }else if (keyword == "nZconstraints" && getNZconstraints() > 0) { |
185 | > | zConstraints = new ZconStamp*[getNZconstraints()]; |
186 | > | } |
187 | ||
188 | < | 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_targetStress = 0; |
188 | > | return result; |
189 | } | |
190 | ||
191 | int Globals::newComponent( event* the_event ){ | |
# | Line 263 | Line 194 | int Globals::newComponent( event* the_event ){ | |
194 | int index = the_event->evt.blk_index; | |
195 | char err[200]; | |
196 | ||
197 | < | if( have_n_components && index < n_components ) |
197 | > | if( haveNComponents() && index < getNComponents() ) |
198 | components[index] = current_component; | |
199 | else{ | |
200 | < | if( have_n_components ){ |
200 | > | if( haveNComponents() ){ |
201 | sprintf( err, "meta-data parsing error: %d out of nComponents range", | |
202 | index ); | |
203 | the_event->err_msg = strdup( err ); | |
# | Line 330 | Line 261 | int Globals::newZconstraint( event* the_event ){ | |
261 | char err[200]; | |
262 | current_zConstraint = new ZconStamp( index ); | |
263 | ||
264 | < | have_zConstraints = 1; |
334 | < | |
335 | < | if( have_n_zConstraints && index < n_zConstraints ) |
264 | > | if( haveNZconstraints() && index < getNZconstraints() ) |
265 | zConstraints[index] = current_zConstraint; | |
266 | else{ | |
267 | < | if( have_n_zConstraints ){ |
267 | > | if( haveNZconstraints() ){ |
268 | sprintf( err, "meta-data parsing error: %d out of nZconstraints range", | |
269 | index ); | |
270 | the_event->err_msg = strdup( err ); | |
# | Line 348 | Line 277 | int Globals::newZconstraint( event* the_event ){ | |
277 | return 0; | |
278 | } | |
279 | } | |
280 | < | |
280 | > | |
281 | return 1; | |
282 | } | |
283 | ||
# | Line 393 | Line 322 | int Globals::zConstraintEnd( event* the_event ){ | |
322 | return 1; | |
323 | } | |
324 | ||
325 | < | 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; |
325 | > | char* Globals::checkMe( void ){ |
326 | ||
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; |
327 | ||
328 | < | case G_ORTHOBOXTOLERANCE: |
329 | < | 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; |
328 | > | std::string err("The following required keywords are missing:\n"); |
329 | > | short int have_err = 0; |
330 | ||
331 | < | case G_USEINIT_XS_STATE: |
332 | < | if( the_type == STRING ){ |
333 | < | |
334 | < | 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. |
1745 | < | |
1746 | < | case G_FORCEFIELD_FILENAME: |
1747 | < | if( the_type == STRING ){ |
1748 | < | strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval ); |
1749 | < | have_forcefield_filename = 1; |
1750 | < | return 1; |
1751 | < | } |
1752 | < | |
1753 | < | 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_THERM_INT_THETA_SPRING: |
1846 | < | switch( the_type ){ |
1847 | < | |
1848 | < | case STRING: |
1849 | < | the_event->err_msg = |
1850 | < | strdup( "Error in parsing meta-data file!\n\ttargetStress is not a double or int.\n" ); |
1851 | < | return 1; |
1852 | < | break; |
1853 | < | |
1854 | < | case DOUBLE: |
1855 | < | target_stress= the_event->evt.asmt.rhs.dval; |
1856 | < | have_targetstress = 1; |
1857 | < | return 1; |
1858 | < | break; |
1859 | < | |
1860 | < | case INT: |
1861 | < | target_stress = (double)the_event->evt.asmt.rhs.dval; |
1862 | < | have_targetstress = 1; |
1863 | < | return 1; |
1864 | < | break; |
1865 | < | |
1866 | < | default: |
1867 | < | the_event->err_msg = |
1868 | < | strdup( "Error in parsing meta-data file!\n\tttargetStress unrecognized.\n" ); |
1869 | < | return 0; |
1870 | < | break; |
1871 | < | } |
1872 | < | break; |
1873 | < | |
1874 | < | |
1875 | < | |
1876 | < | // add more token cases here. |
331 | > | ParamMap::iterator i; |
332 | > | for (i = parameters_.begin(); i != parameters_.end(); ++i) { |
333 | > | if (!i->second->isOptional() && i->second->empty()) { |
334 | > | err += i->second->getKeyword() + "\n"; |
335 | } | |
336 | } | |
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 | – | } |
337 | ||
338 | < | char* Globals::checkMe( void ){ |
339 | < | |
340 | < | char err[300]; |
341 | < | short int have_err = 0; |
338 | > | CheckParameter(ForceField, isNotEmpty()); |
339 | > | CheckParameter(NComponents,isPositive()); |
340 | > | CheckParameter(TargetTemp, isPositive()); |
341 | > | CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || |
342 | > | isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))|| |
343 | > | isEqualIgnoreCase(std::string("NPTxyz")) ); |
344 | ||
345 | < | strcpy( err, "The following required keywords are missing:\n" ); |
345 | > | CheckParameter(Dt, isPositive()); |
346 | > | CheckParameter(RunTime, isPositive()); |
347 | > | CheckParameter(InitialConfig, isNotEmpty()); |
348 | > | CheckParameter(FinalConfig, isNotEmpty()); |
349 | > | CheckParameter(NMol, isPositive()); |
350 | > | CheckParameter(Density, isPositive()); |
351 | > | CheckParameter(Box, isPositive()); |
352 | > | CheckParameter(BoxX, isPositive()); |
353 | > | CheckParameter(BoxY, isPositive()); |
354 | > | CheckParameter(BoxZ, isPositive()); |
355 | > | CheckParameter(SampleTime, isNonNegative()); |
356 | > | CheckParameter(ResetTime, isNonNegative()); |
357 | > | CheckParameter(StatusTime, isNonNegative()); |
358 | > | CheckParameter(CutoffRadius, isPositive()); |
359 | > | CheckParameter(SwitchingRadius, isNonNegative()); |
360 | > | CheckParameter(Dielectric, isPositive()); |
361 | > | CheckParameter(ThermalTime, isNonNegative()); |
362 | > | CheckParameter(TargetPressure, isPositive()); |
363 | > | CheckParameter(TauThermostat, isPositive()); |
364 | > | CheckParameter(TauBarostat, isPositive()); |
365 | > | CheckParameter(ZconsTime, isPositive()); |
366 | > | CheckParameter(NZconstraints, isPositive()); |
367 | > | CheckParameter(ZconsTol, isPositive()); |
368 | > | //CheckParameter(ZconsForcePolicy,); |
369 | > | CheckParameter(Seed, isPositive()); |
370 | > | CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG"))); |
371 | > | CheckParameter(MinimizerMaxIter, isPositive()); |
372 | > | CheckParameter(MinimizerWriteFrq, isPositive()); |
373 | > | CheckParameter(MinimizerStepSize, isPositive()); |
374 | > | CheckParameter(MinimizerFTol, isPositive()); |
375 | > | CheckParameter(MinimizerGTol, isPositive()); |
376 | > | CheckParameter(MinimizerLSTol, isPositive()); |
377 | > | CheckParameter(MinimizerLSMaxIter, isPositive()); |
378 | > | CheckParameter(ZconsGap, isPositive()); |
379 | > | CheckParameter(ZconsFixtime, isPositive()); |
380 | > | CheckParameter(ThermodynamicIntegrationLambda, isPositive()); |
381 | > | CheckParameter(ThermodynamicIntegrationK, isPositive()); |
382 | > | CheckParameter(ForceFieldVariant, isNotEmpty()); |
383 | > | CheckParameter(ForceFieldFileName, isNotEmpty()); |
384 | > | CheckParameter(ThermIntDistSpringConst, isPositive()); |
385 | > | CheckParameter(ThermIntThetaSpringConst, isPositive()); |
386 | > | CheckParameter(ThermIntOmegaSpringConst, isPositive()); |
387 | > | CheckParameter(SurfaceTension, isPositive()); |
388 | > | CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("UNDAMPED_WOLF")) || isEqualIgnoreCase(std::string("DAMPED_WOLF")) || isEqualIgnoreCase(std::string("REACTION_FIELD")) ); |
389 | > | CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL"))); |
390 | > | //CheckParameter(StatFileFormat,); |
391 | > | //CheckParameter(MixingRule,); |
392 | > | CheckParameter(OrthoBoxTolerance, isPositive()); |
393 | > | CheckParameter(ThermIntDistSpringConst, isPositive()); |
394 | > | CheckParameter(ThermIntThetaSpringConst, isPositive()); |
395 | > | CheckParameter(ThermIntOmegaSpringConst, isPositive()); |
396 | > | CheckParameter(DampingAlpha,isPositive()); |
397 | > | CheckParameter(SkinThickness, isPositive()); |
398 | ||
399 | < | if( !have_force_field ){ |
400 | < | strcat( err, "\t\t->forceField\n" ); |
401 | < | have_err= 1; |
1925 | < | } |
1926 | < | |
1927 | < | if( !have_n_components ){ |
1928 | < | strcat( err, "\t\t->nComponents\n" ); |
1929 | < | have_err= 1; |
1930 | < | } |
1931 | < | |
399 | > | //@todo memory leak |
400 | > | if( have_err ) |
401 | > | return strdup( err.c_str() ); |
402 | ||
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; |
1939 | – | } else { |
1940 | – | // I'm a minimizer: |
1941 | – | } |
1942 | – | } 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 | – | |
403 | return NULL; | |
404 | + | |
405 | + | |
406 | } | |
407 | ||
408 | int Globals::globalEnd( event* the_event ){ | |
# | Line 1963 | Line 412 | int Globals::globalEnd( event* the_event ){ | |
412 | ||
413 | return 1; | |
414 | } | |
1966 | – |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |