| 1 |
gezelter |
2088 |
/* |
| 2 |
gezelter |
1930 |
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
| 3 |
|
|
* |
| 4 |
|
|
* The University of Notre Dame grants you ("Licensee") a |
| 5 |
|
|
* non-exclusive, royalty free, license to use, modify and |
| 6 |
|
|
* redistribute this software in source and binary code form, provided |
| 7 |
|
|
* that the following conditions are met: |
| 8 |
|
|
* |
| 9 |
|
|
* 1. Acknowledgement of the program authors must be made in any |
| 10 |
|
|
* publication of scientific results based in part on use of the |
| 11 |
|
|
* program. An acceptable form of acknowledgement is citation of |
| 12 |
|
|
* the article in which the program was described (Matthew |
| 13 |
|
|
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
| 14 |
|
|
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
|
|
* Parallel Simulation Engine for Molecular Dynamics," |
| 16 |
|
|
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
| 17 |
|
|
* |
| 18 |
|
|
* 2. Redistributions of source code must retain the above copyright |
| 19 |
|
|
* notice, this list of conditions and the following disclaimer. |
| 20 |
|
|
* |
| 21 |
|
|
* 3. Redistributions in binary form must reproduce the above copyright |
| 22 |
|
|
* notice, this list of conditions and the following disclaimer in the |
| 23 |
|
|
* documentation and/or other materials provided with the |
| 24 |
|
|
* distribution. |
| 25 |
|
|
* |
| 26 |
|
|
* This software is provided "AS IS," without a warranty of any |
| 27 |
|
|
* kind. All express or implied conditions, representations and |
| 28 |
|
|
* warranties, including any implied warranty of merchantability, |
| 29 |
|
|
* fitness for a particular purpose or non-infringement, are hereby |
| 30 |
|
|
* excluded. The University of Notre Dame and its licensors shall not |
| 31 |
|
|
* be liable for any damages suffered by licensee as a result of |
| 32 |
|
|
* using, modifying or distributing the software or its |
| 33 |
|
|
* derivatives. In no event will the University of Notre Dame or its |
| 34 |
|
|
* licensors be liable for any lost revenue, profit or data, or for |
| 35 |
|
|
* direct, indirect, special, consequential, incidental or punitive |
| 36 |
|
|
* damages, however caused and regardless of the theory of liability, |
| 37 |
|
|
* arising out of the use of or inability to use software, even if the |
| 38 |
|
|
* University of Notre Dame has been advised of the possibility of |
| 39 |
|
|
* such damages. |
| 40 |
|
|
*/ |
| 41 |
|
|
|
| 42 |
gezelter |
1490 |
#include <stdlib.h> |
| 43 |
|
|
#include <stdio.h> |
| 44 |
|
|
#include <string.h> |
| 45 |
tim |
2364 |
#include <string> |
| 46 |
gezelter |
1490 |
|
| 47 |
tim |
1492 |
#include "io/Globals.hpp" |
| 48 |
|
|
#include "utils/simError.h" |
| 49 |
gezelter |
1490 |
#ifdef IS_MPI |
| 50 |
tim |
1492 |
#include "io/mpiBASS.h" |
| 51 |
gezelter |
1490 |
#endif // is_mpi |
| 52 |
|
|
|
| 53 |
tim |
2371 |
#include "io/ParamConstraint.hpp" |
| 54 |
gezelter |
1490 |
|
| 55 |
tim |
2448 |
using namespace oopse; |
| 56 |
gezelter |
1490 |
|
| 57 |
|
|
Globals::Globals(){ |
| 58 |
tim |
2364 |
|
| 59 |
|
|
DefineParameter(ForceField, "forceField") |
| 60 |
|
|
DefineParameter(NComponents, "nComponents") |
| 61 |
|
|
|
| 62 |
|
|
DefineOptionalParameter(TargetTemp, "targetTemp"); |
| 63 |
|
|
DefineOptionalParameter(Ensemble, "ensemble"); |
| 64 |
|
|
DefineOptionalParameter(Dt, "dt"); |
| 65 |
|
|
DefineOptionalParameter(RunTime, "runTime"); |
| 66 |
|
|
DefineOptionalParameter(InitialConfig, "initialConfig"); |
| 67 |
|
|
DefineOptionalParameter(FinalConfig, "finalConfig"); |
| 68 |
|
|
DefineOptionalParameter(NMol, "nMol"); |
| 69 |
|
|
DefineOptionalParameter(Density, "density"); |
| 70 |
|
|
DefineOptionalParameter(Box, "box"); |
| 71 |
|
|
DefineOptionalParameter(BoxX, "boxX"); |
| 72 |
|
|
DefineOptionalParameter(BoxY, "boxY"); |
| 73 |
|
|
DefineOptionalParameter(BoxZ, "boxZ"); |
| 74 |
|
|
DefineOptionalParameter(SampleTime, "sampleTime"); |
| 75 |
|
|
DefineOptionalParameter(ResetTime, "resetTime"); |
| 76 |
|
|
DefineOptionalParameter(StatusTime, "statusTime"); |
| 77 |
|
|
DefineOptionalParameter(CutoffRadius, "cutoffRadius"); |
| 78 |
|
|
DefineOptionalParameter(SwitchingRadius, "switchingRadius"); |
| 79 |
|
|
DefineOptionalParameter(Dielectric, "dielectric"); |
| 80 |
|
|
DefineOptionalParameter(TempSet, "tempSet"); |
| 81 |
|
|
DefineOptionalParameter(ThermalTime, "thermalTime"); |
| 82 |
|
|
DefineOptionalParameter(TargetPressure, "targetPressure"); |
| 83 |
|
|
DefineOptionalParameter(TauThermostat, "tauThermostat"); |
| 84 |
|
|
DefineOptionalParameter(TauBarostat, "tauBarostat"); |
| 85 |
|
|
DefineOptionalParameter(ZconsTime, "zconsTime"); |
| 86 |
|
|
DefineOptionalParameter(NZconstraints, "nZconstraints"); |
| 87 |
|
|
DefineOptionalParameter(ZconsTol, "zconsTol"); |
| 88 |
|
|
DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy"); |
| 89 |
|
|
DefineOptionalParameter(Seed, "seed"); |
| 90 |
|
|
DefineOptionalParameter(Minimizer, "minimizer"); |
| 91 |
|
|
DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter"); |
| 92 |
|
|
DefineOptionalParameter(MinimizerWriteFrq, "minimizerWriteFrq"); |
| 93 |
|
|
DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize"); |
| 94 |
|
|
DefineOptionalParameter(MinimizerFTol, "minimizerFTol"); |
| 95 |
|
|
DefineOptionalParameter(MinimizerGTol, "minimizerGTol"); |
| 96 |
|
|
DefineOptionalParameter(MinimizerLSTol, "minimizerLSTol"); |
| 97 |
|
|
DefineOptionalParameter(MinimizerLSMaxIter, "minimizerLSMaxIter"); |
| 98 |
|
|
DefineOptionalParameter(ZconsGap, "zconsGap"); |
| 99 |
|
|
DefineOptionalParameter(ZconsFixtime, "zconsFixtime"); |
| 100 |
|
|
DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD"); |
| 101 |
|
|
DefineOptionalParameter(ThermodynamicIntegrationLambda, "thermodynamicIntegrationLambda"); |
| 102 |
|
|
DefineOptionalParameter(ThermodynamicIntegrationK, "thermodynamicIntegrationK"); |
| 103 |
|
|
DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant"); |
| 104 |
|
|
DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName"); |
| 105 |
|
|
DefineOptionalParameter(ThermIntDistSpringConst, "thermIntDistSpringConst"); |
| 106 |
|
|
DefineOptionalParameter(ThermIntThetaSpringConst, "thermIntThetaSpringConst"); |
| 107 |
|
|
DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst"); |
| 108 |
|
|
DefineOptionalParameter(SurfaceTension, "surfaceTension"); |
| 109 |
|
|
DefineOptionalParameter(PrintPressureTensor, "printPressureTensor"); |
| 110 |
|
|
DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod"); |
| 111 |
chrisfen |
2415 |
DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod"); |
| 112 |
tim |
2364 |
DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); |
| 113 |
chrisfen |
2425 |
DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType"); |
| 114 |
tim |
2364 |
DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard"); |
| 115 |
|
|
DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true); |
| 116 |
|
|
DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false); |
| 117 |
|
|
DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false); |
| 118 |
|
|
DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6); |
| 119 |
|
|
DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false); |
| 120 |
|
|
DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false); |
| 121 |
chrisfen |
2365 |
DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0); |
| 122 |
|
|
DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5); |
| 123 |
|
|
DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5); |
| 124 |
chrisfen |
2415 |
DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 0.2); |
| 125 |
tim |
2364 |
DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0); |
| 126 |
chrisfen |
2425 |
DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0); |
| 127 |
tim |
2364 |
DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); |
| 128 |
tim |
2380 |
DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY"); |
| 129 |
|
|
|
| 130 |
tim |
2364 |
|
| 131 |
gezelter |
1490 |
} |
| 132 |
|
|
|
| 133 |
tim |
2448 |
Globals::~Globals(){ |
| 134 |
|
|
int i; |
| 135 |
|
|
if( components != NULL ){ |
| 136 |
|
|
for( i=0; i< getNComponents(); i++ ) delete components[i]; |
| 137 |
|
|
delete[] components; |
| 138 |
|
|
} |
| 139 |
|
|
|
| 140 |
|
|
if( zConstraints != NULL ){ |
| 141 |
|
|
for( i=0; i< getNZconstraints(); i++ ) delete zConstraints[i]; |
| 142 |
|
|
delete[] zConstraints; |
| 143 |
|
|
} |
| 144 |
|
|
|
| 145 |
|
|
} |
| 146 |
|
|
|
| 147 |
tim |
2364 |
int Globals::globalAssign( event* the_event ){ |
| 148 |
tim |
2373 |
char errorMessage[65535]; |
| 149 |
tim |
2364 |
int key; |
| 150 |
|
|
interface_assign_type the_type = the_event->evt.asmt.asmt_type; |
| 151 |
|
|
char* lhs = the_event->evt.asmt.lhs; |
| 152 |
|
|
std::string keyword(lhs); |
| 153 |
chrisfen |
2101 |
|
| 154 |
tim |
2372 |
bool result = false; |
| 155 |
gezelter |
1490 |
|
| 156 |
tim |
2373 |
/**@todo fix memory leak */ |
| 157 |
tim |
2364 |
ParamMap::iterator i =parameters_.find(keyword); |
| 158 |
|
|
if (i != parameters_.end()) { |
| 159 |
|
|
if( the_type == STRING ){ |
| 160 |
|
|
result = i->second->setData(std::string(the_event->evt.asmt.rhs.sval)); |
| 161 |
|
|
if (!result ) { |
| 162 |
tim |
2373 |
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); |
| 163 |
|
|
the_event->err_msg = strdup(errorMessage); |
| 164 |
tim |
2364 |
} |
| 165 |
|
|
} else if( the_type == DOUBLE ){ |
| 166 |
|
|
result = i->second->setData(the_event->evt.asmt.rhs.dval); |
| 167 |
|
|
if (!result ) |
| 168 |
tim |
2373 |
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 ); |
| 169 |
|
|
the_event->err_msg = strdup(errorMessage); |
| 170 |
tim |
2364 |
} |
| 171 |
|
|
else if (the_type == INT ){ |
| 172 |
|
|
result = i->second->setData(the_event->evt.asmt.rhs.ival); |
| 173 |
|
|
if (!result ) |
| 174 |
tim |
2373 |
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 ); |
| 175 |
|
|
the_event->err_msg = strdup(errorMessage); |
| 176 |
tim |
2364 |
|
| 177 |
|
|
} else { |
| 178 |
tim |
2373 |
sprintf(errorMessage, "Internal error of parser\n"); |
| 179 |
|
|
the_event->err_msg = strdup(errorMessage); |
| 180 |
tim |
2364 |
} |
| 181 |
tim |
2373 |
} else { |
| 182 |
|
|
sprintf(errorMessage, "%s is an unrecognized keyword\n", keyword.c_str() ); |
| 183 |
|
|
the_event->err_msg = strdup(errorMessage); |
| 184 |
tim |
2364 |
} |
| 185 |
|
|
|
| 186 |
|
|
if (keyword == "nComponents" && getNComponents() > 0) { |
| 187 |
|
|
components = new Component*[getNComponents()]; |
| 188 |
|
|
}else if (keyword == "nZconstraints" && getNZconstraints() > 0) { |
| 189 |
|
|
zConstraints = new ZconStamp*[getNZconstraints()]; |
| 190 |
|
|
} |
| 191 |
gezelter |
1490 |
|
| 192 |
tim |
2364 |
return result; |
| 193 |
gezelter |
1490 |
} |
| 194 |
|
|
|
| 195 |
|
|
int Globals::newComponent( event* the_event ){ |
| 196 |
|
|
|
| 197 |
|
|
current_component = new Component; |
| 198 |
|
|
int index = the_event->evt.blk_index; |
| 199 |
|
|
char err[200]; |
| 200 |
|
|
|
| 201 |
tim |
2364 |
if( haveNComponents() && index < getNComponents() ) |
| 202 |
gezelter |
1490 |
components[index] = current_component; |
| 203 |
|
|
else{ |
| 204 |
tim |
2364 |
if( haveNComponents() ){ |
| 205 |
gezelter |
1490 |
sprintf( err, "meta-data parsing error: %d out of nComponents range", |
| 206 |
|
|
index ); |
| 207 |
|
|
the_event->err_msg = strdup( err ); |
| 208 |
|
|
return 0; |
| 209 |
|
|
} |
| 210 |
|
|
else{ |
| 211 |
|
|
the_event->err_msg = strdup("meta-data parsing error: nComponents not given before" |
| 212 |
|
|
" first component declaration." ); |
| 213 |
|
|
return 0; |
| 214 |
|
|
} |
| 215 |
|
|
} |
| 216 |
|
|
|
| 217 |
|
|
return 1; |
| 218 |
|
|
} |
| 219 |
|
|
|
| 220 |
|
|
|
| 221 |
|
|
|
| 222 |
|
|
int Globals::componentAssign( event* the_event ){ |
| 223 |
|
|
|
| 224 |
|
|
switch( the_event->evt.asmt.asmt_type ){ |
| 225 |
|
|
|
| 226 |
|
|
case STRING: |
| 227 |
|
|
return current_component->assignString( the_event->evt.asmt.lhs, |
| 228 |
|
|
the_event->evt.asmt.rhs.sval, |
| 229 |
|
|
&(the_event->err_msg)); |
| 230 |
|
|
break; |
| 231 |
|
|
|
| 232 |
|
|
case DOUBLE: |
| 233 |
|
|
return current_component->assignDouble( the_event->evt.asmt.lhs, |
| 234 |
|
|
the_event->evt.asmt.rhs.dval, |
| 235 |
|
|
&(the_event->err_msg)); |
| 236 |
|
|
break; |
| 237 |
|
|
|
| 238 |
|
|
case INT: |
| 239 |
|
|
return current_component->assignInt( the_event->evt.asmt.lhs, |
| 240 |
|
|
the_event->evt.asmt.rhs.ival, |
| 241 |
|
|
&(the_event->err_msg)); |
| 242 |
|
|
break; |
| 243 |
|
|
|
| 244 |
|
|
default: |
| 245 |
|
|
the_event->err_msg = strdup( "Globals error. Invalid component" |
| 246 |
|
|
" assignment type" ); |
| 247 |
|
|
return 0; |
| 248 |
|
|
break; |
| 249 |
|
|
} |
| 250 |
|
|
return 0; |
| 251 |
|
|
} |
| 252 |
|
|
|
| 253 |
|
|
int Globals::componentEnd( event* the_event ){ |
| 254 |
|
|
|
| 255 |
|
|
the_event->err_msg = current_component->checkMe(); |
| 256 |
|
|
if( the_event->err_msg != NULL ) return 0; |
| 257 |
|
|
|
| 258 |
|
|
return 1; |
| 259 |
|
|
} |
| 260 |
|
|
|
| 261 |
|
|
int Globals::newZconstraint( event* the_event ){ |
| 262 |
|
|
|
| 263 |
|
|
|
| 264 |
|
|
int index = the_event->evt.blk_index; |
| 265 |
|
|
char err[200]; |
| 266 |
|
|
current_zConstraint = new ZconStamp( index ); |
| 267 |
|
|
|
| 268 |
tim |
2364 |
if( haveNZconstraints() && index < getNZconstraints() ) |
| 269 |
gezelter |
1490 |
zConstraints[index] = current_zConstraint; |
| 270 |
|
|
else{ |
| 271 |
tim |
2364 |
if( haveNZconstraints() ){ |
| 272 |
gezelter |
1490 |
sprintf( err, "meta-data parsing error: %d out of nZconstraints range", |
| 273 |
|
|
index ); |
| 274 |
|
|
the_event->err_msg = strdup( err ); |
| 275 |
|
|
return 0; |
| 276 |
|
|
} |
| 277 |
|
|
else{ |
| 278 |
|
|
the_event->err_msg = strdup("meta-data parsing error: nZconstraints" |
| 279 |
|
|
" not given before" |
| 280 |
|
|
" first zConstraint declaration." ); |
| 281 |
|
|
return 0; |
| 282 |
|
|
} |
| 283 |
|
|
} |
| 284 |
tim |
2364 |
|
| 285 |
gezelter |
1490 |
return 1; |
| 286 |
|
|
} |
| 287 |
|
|
|
| 288 |
|
|
|
| 289 |
|
|
|
| 290 |
|
|
int Globals::zConstraintAssign( event* the_event ){ |
| 291 |
|
|
|
| 292 |
|
|
switch( the_event->evt.asmt.asmt_type ){ |
| 293 |
|
|
|
| 294 |
|
|
case STRING: |
| 295 |
|
|
return current_zConstraint->assignString( the_event->evt.asmt.lhs, |
| 296 |
|
|
the_event->evt.asmt.rhs.sval, |
| 297 |
|
|
&(the_event->err_msg)); |
| 298 |
|
|
break; |
| 299 |
|
|
|
| 300 |
|
|
case DOUBLE: |
| 301 |
|
|
return current_zConstraint->assignDouble( the_event->evt.asmt.lhs, |
| 302 |
|
|
the_event->evt.asmt.rhs.dval, |
| 303 |
|
|
&(the_event->err_msg)); |
| 304 |
|
|
break; |
| 305 |
|
|
|
| 306 |
|
|
case INT: |
| 307 |
|
|
return current_zConstraint->assignInt( the_event->evt.asmt.lhs, |
| 308 |
|
|
the_event->evt.asmt.rhs.ival, |
| 309 |
|
|
&(the_event->err_msg)); |
| 310 |
|
|
break; |
| 311 |
|
|
|
| 312 |
|
|
default: |
| 313 |
|
|
the_event->err_msg = strdup( "Globals error. Invalid zConstraint" |
| 314 |
|
|
" assignment type" ); |
| 315 |
|
|
return 0; |
| 316 |
|
|
break; |
| 317 |
|
|
} |
| 318 |
|
|
return 0; |
| 319 |
|
|
} |
| 320 |
|
|
|
| 321 |
|
|
int Globals::zConstraintEnd( event* the_event ){ |
| 322 |
|
|
|
| 323 |
|
|
the_event->err_msg = current_zConstraint->checkMe(); |
| 324 |
|
|
if( the_event->err_msg != NULL ) return 0; |
| 325 |
|
|
|
| 326 |
|
|
return 1; |
| 327 |
|
|
} |
| 328 |
|
|
|
| 329 |
tim |
2364 |
char* Globals::checkMe( void ){ |
| 330 |
tim |
2109 |
|
| 331 |
gezelter |
1490 |
|
| 332 |
tim |
2364 |
std::string err("The following required keywords are missing:\n"); |
| 333 |
|
|
short int have_err = 0; |
| 334 |
gezelter |
1490 |
|
| 335 |
tim |
2364 |
ParamMap::iterator i; |
| 336 |
|
|
for (i = parameters_.begin(); i != parameters_.end(); ++i) { |
| 337 |
|
|
if (!i->second->isOptional() && i->second->empty()) { |
| 338 |
|
|
err += i->second->getKeyword() + "\n"; |
| 339 |
gezelter |
1490 |
} |
| 340 |
|
|
} |
| 341 |
|
|
|
| 342 |
tim |
2371 |
CheckParameter(ForceField, isNotEmpty()); |
| 343 |
|
|
CheckParameter(NComponents,isPositive()); |
| 344 |
|
|
CheckParameter(TargetTemp, isPositive()); |
| 345 |
chrisfen |
2425 |
CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || |
| 346 |
|
|
isEqualIgnoreCase(std::string("NVT")) || |
| 347 |
|
|
isEqualIgnoreCase(std::string("NPTi")) || |
| 348 |
|
|
isEqualIgnoreCase(std::string("NPTf")) || |
| 349 |
|
|
isEqualIgnoreCase(std::string("NPTxyz")) ); |
| 350 |
tim |
2371 |
CheckParameter(Dt, isPositive()); |
| 351 |
|
|
CheckParameter(RunTime, isPositive()); |
| 352 |
|
|
CheckParameter(InitialConfig, isNotEmpty()); |
| 353 |
|
|
CheckParameter(FinalConfig, isNotEmpty()); |
| 354 |
|
|
CheckParameter(NMol, isPositive()); |
| 355 |
|
|
CheckParameter(Density, isPositive()); |
| 356 |
|
|
CheckParameter(Box, isPositive()); |
| 357 |
|
|
CheckParameter(BoxX, isPositive()); |
| 358 |
|
|
CheckParameter(BoxY, isPositive()); |
| 359 |
|
|
CheckParameter(BoxZ, isPositive()); |
| 360 |
|
|
CheckParameter(SampleTime, isNonNegative()); |
| 361 |
|
|
CheckParameter(ResetTime, isNonNegative()); |
| 362 |
|
|
CheckParameter(StatusTime, isNonNegative()); |
| 363 |
|
|
CheckParameter(CutoffRadius, isPositive()); |
| 364 |
|
|
CheckParameter(SwitchingRadius, isNonNegative()); |
| 365 |
|
|
CheckParameter(Dielectric, isPositive()); |
| 366 |
|
|
CheckParameter(ThermalTime, isNonNegative()); |
| 367 |
|
|
CheckParameter(TargetPressure, isPositive()); |
| 368 |
|
|
CheckParameter(TauThermostat, isPositive()); |
| 369 |
|
|
CheckParameter(TauBarostat, isPositive()); |
| 370 |
|
|
CheckParameter(ZconsTime, isPositive()); |
| 371 |
|
|
CheckParameter(NZconstraints, isPositive()); |
| 372 |
|
|
CheckParameter(ZconsTol, isPositive()); |
| 373 |
|
|
//CheckParameter(ZconsForcePolicy,); |
| 374 |
|
|
CheckParameter(Seed, isPositive()); |
| 375 |
chrisfen |
2425 |
CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || |
| 376 |
|
|
isEqualIgnoreCase(std::string("CG"))); |
| 377 |
tim |
2371 |
CheckParameter(MinimizerMaxIter, isPositive()); |
| 378 |
|
|
CheckParameter(MinimizerWriteFrq, isPositive()); |
| 379 |
|
|
CheckParameter(MinimizerStepSize, isPositive()); |
| 380 |
|
|
CheckParameter(MinimizerFTol, isPositive()); |
| 381 |
|
|
CheckParameter(MinimizerGTol, isPositive()); |
| 382 |
|
|
CheckParameter(MinimizerLSTol, isPositive()); |
| 383 |
|
|
CheckParameter(MinimizerLSMaxIter, isPositive()); |
| 384 |
|
|
CheckParameter(ZconsGap, isPositive()); |
| 385 |
|
|
CheckParameter(ZconsFixtime, isPositive()); |
| 386 |
|
|
CheckParameter(ThermodynamicIntegrationLambda, isPositive()); |
| 387 |
|
|
CheckParameter(ThermodynamicIntegrationK, isPositive()); |
| 388 |
|
|
CheckParameter(ForceFieldVariant, isNotEmpty()); |
| 389 |
|
|
CheckParameter(ForceFieldFileName, isNotEmpty()); |
| 390 |
|
|
CheckParameter(ThermIntDistSpringConst, isPositive()); |
| 391 |
|
|
CheckParameter(ThermIntThetaSpringConst, isPositive()); |
| 392 |
|
|
CheckParameter(ThermIntOmegaSpringConst, isPositive()); |
| 393 |
|
|
CheckParameter(SurfaceTension, isPositive()); |
| 394 |
chrisfen |
2425 |
CheckParameter(ElectrostaticSummationMethod, |
| 395 |
|
|
isEqualIgnoreCase(std::string("NONE")) || |
| 396 |
|
|
isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || |
| 397 |
|
|
isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || |
| 398 |
|
|
isEqualIgnoreCase(std::string("REACTION_FIELD"))); |
| 399 |
|
|
CheckParameter(ElectrostaticScreeningMethod, |
| 400 |
|
|
isEqualIgnoreCase(std::string("UNDAMPED")) || |
| 401 |
|
|
isEqualIgnoreCase(std::string("DAMPED"))); |
| 402 |
|
|
CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || |
| 403 |
|
|
isEqualIgnoreCase(std::string("MAX")) || |
| 404 |
|
|
isEqualIgnoreCase(std::string("TRADITIONAL"))); |
| 405 |
|
|
CheckParameter(SwitchingFunctionType, |
| 406 |
|
|
isEqualIgnoreCase(std::string("CUBIC")) || |
| 407 |
|
|
isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL"))); |
| 408 |
tim |
2371 |
//CheckParameter(StatFileFormat,); |
| 409 |
|
|
//CheckParameter(MixingRule,); |
| 410 |
|
|
CheckParameter(OrthoBoxTolerance, isPositive()); |
| 411 |
|
|
CheckParameter(ThermIntDistSpringConst, isPositive()); |
| 412 |
|
|
CheckParameter(ThermIntThetaSpringConst, isPositive()); |
| 413 |
|
|
CheckParameter(ThermIntOmegaSpringConst, isPositive()); |
| 414 |
chrisfen |
2415 |
CheckParameter(DampingAlpha,isNonNegative()); |
| 415 |
tim |
2371 |
CheckParameter(SkinThickness, isPositive()); |
| 416 |
|
|
|
| 417 |
tim |
2364 |
//@todo memory leak |
| 418 |
|
|
if( have_err ) |
| 419 |
|
|
return strdup( err.c_str() ); |
| 420 |
gezelter |
1490 |
|
| 421 |
tim |
2364 |
return NULL; |
| 422 |
gezelter |
1490 |
|
| 423 |
|
|
|
| 424 |
|
|
} |
| 425 |
|
|
|
| 426 |
|
|
int Globals::globalEnd( event* the_event ){ |
| 427 |
|
|
|
| 428 |
|
|
the_event->err_msg = checkMe(); |
| 429 |
|
|
if( the_event->err_msg != NULL ) return 0; |
| 430 |
|
|
|
| 431 |
|
|
return 1; |
| 432 |
|
|
} |
