123 |
|
|
124 |
|
Globals::~Globals(){ |
125 |
|
int i; |
126 |
– |
|
127 |
– |
for( i=0; i<hash_size; i++ ){ |
128 |
– |
if( command_table[i] != NULL ) delete command_table[i]; |
129 |
– |
} |
130 |
– |
delete[] command_table; |
131 |
– |
|
126 |
|
if( components != NULL ){ |
127 |
|
for( i=0; i<n_components; i++ ) delete components[i]; |
128 |
|
delete[] components; |
132 |
|
void Globals::initalize(){ |
133 |
|
int i; |
134 |
|
|
141 |
– |
hash_size = 23; |
142 |
– |
hash_shift = 4; |
143 |
– |
|
135 |
|
components = NULL; |
136 |
|
|
137 |
< |
command_table = new LinkedCommand*[hash_size]; |
138 |
< |
for( i=0; i<hash_size; i++ ) command_table[i] = NULL; |
139 |
< |
|
140 |
< |
addHash( "forceField", G_FORCEFIELD ); |
141 |
< |
addHash( "nComponents", G_NCOMPONENTS ); |
142 |
< |
addHash( "targetTemp", G_TARGETTEMP ); |
143 |
< |
addHash( "ensemble", G_ENSEMBLE ); |
144 |
< |
|
145 |
< |
addHash( "dt", G_DT ); |
146 |
< |
addHash( "runTime", G_RUNTIME ); |
147 |
< |
|
148 |
< |
addHash( "initialConfig", G_INITIALCONFIG ); |
149 |
< |
addHash( "finalConfig", G_FINALCONFIG ); |
150 |
< |
addHash( "nMol", G_NMOL ); |
151 |
< |
addHash( "density", G_DENSITY ); |
152 |
< |
addHash( "box", G_BOX ); |
153 |
< |
addHash( "boxX", G_BOXX ); |
154 |
< |
addHash( "boxY", G_BOXY ); |
155 |
< |
addHash( "boxZ", G_BOXZ ); |
156 |
< |
addHash( "sampleTime", G_SAMPLETIME ); |
157 |
< |
addHash( "resetTime", G_RESETTIME ); |
158 |
< |
addHash( "statusTime", G_STATUSTIME ); |
159 |
< |
addHash( "cutoffRadius", G_RCUT ); |
160 |
< |
addHash( "switchingRadius", G_RSW ); |
161 |
< |
addHash( "dielectric", G_DIELECTRIC ); |
162 |
< |
addHash( "tempSet", G_TEMPSET ); |
163 |
< |
addHash( "thermalTime", G_THERMALTIME ); |
164 |
< |
addHash( "mixingRule", G_MIXINGRULE); |
165 |
< |
addHash( "usePeriodicBoundaryConditions", G_USEPBC); |
166 |
< |
addHash( "useReactionField", G_USERF ); |
167 |
< |
addHash( "targetPressure", G_TARGETPRESSURE); |
168 |
< |
addHash( "tauThermostat", G_TAUTHERMOSTAT); |
169 |
< |
addHash( "tauBarostat", G_TAUBAROSTAT); |
170 |
< |
addHash( "zconsTime", G_ZCONSTIME); |
171 |
< |
addHash( "nZconstraints", G_NZCONSTRAINTS); |
172 |
< |
addHash( "zconsTol", G_ZCONSTOL); |
173 |
< |
addHash( "zconsForcePolicy", G_ZCONSFORCEPOLICY); |
174 |
< |
addHash( "seed", G_SEED); |
175 |
< |
addHash( "useInitialTime", G_USEINITTIME); |
176 |
< |
addHash( "useInitialExtendedSystemState", G_USEINIT_XS_STATE); |
177 |
< |
addHash( "orthoBoxTolerance", G_ORTHOBOXTOLERANCE); |
178 |
< |
addHash( "minimizer", G_MINIMIZER); |
179 |
< |
addHash( "minimizerMaxIter", G_MIN_MAXITER); |
180 |
< |
addHash( "minimizerWriteFrq", G_MIN_WRITEFRQ); |
181 |
< |
addHash( "minimizerStepSize", G_MIN_STEPSIZE); |
182 |
< |
addHash( "minimizerFTol", G_MIN_FTOL); |
183 |
< |
addHash( "minimizerGTol", G_MIN_GTOL); |
184 |
< |
addHash( "minimizerLSTol", G_MIN_LSTOL); |
185 |
< |
addHash( "minimizerLSMaxIter", G_MIN_LSMAXITER); |
186 |
< |
addHash( "zconsGap", G_ZCONSGAP); |
187 |
< |
addHash( "zconsFixtime", G_ZCONSFIXTIME); |
188 |
< |
addHash( "zconsUsingSMD", G_ZCONSUSINGSMD); |
189 |
< |
addHash( "useSolidThermInt", G_USE_SOLID_THERM_INT); |
190 |
< |
addHash( "useLiquidThermInt", G_USE_LIQUID_THERM_INT); |
191 |
< |
addHash( "thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA); |
192 |
< |
addHash( "thermodynamicIntegrationK", G_THERM_INT_K); |
202 |
< |
addHash( "forceFieldVariant", G_FORCEFIELD_VARIANT); |
203 |
< |
addHash( "forceFieldFileName", G_FORCEFIELD_FILENAME); |
204 |
< |
addHash( "thermIntDistSpringConst", G_THERM_INT_DIST_SPRING); |
205 |
< |
addHash( "thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING); |
206 |
< |
addHash( "thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING); |
137 |
> |
command_table.insert(CommandMapType::value_type("forceField", G_FORCEFIELD)); |
138 |
> |
command_table.insert(CommandMapType::value_type("nComponents", G_NCOMPONENTS)); |
139 |
> |
command_table.insert(CommandMapType::value_type("targetTemp", G_TARGETTEMP)); |
140 |
> |
command_table.insert(CommandMapType::value_type("ensemble", G_ENSEMBLE)); |
141 |
> |
command_table.insert(CommandMapType::value_type("dt", G_DT)); |
142 |
> |
command_table.insert(CommandMapType::value_type("runTime", G_RUNTIME)); |
143 |
> |
command_table.insert(CommandMapType::value_type("initialConfig", G_INITIALCONFIG)); |
144 |
> |
command_table.insert(CommandMapType::value_type("finalConfig", G_FINALCONFIG)); |
145 |
> |
command_table.insert(CommandMapType::value_type("nMol", G_NMOL)); |
146 |
> |
command_table.insert(CommandMapType::value_type("density", G_DENSITY)); |
147 |
> |
command_table.insert(CommandMapType::value_type("box", G_BOX)); |
148 |
> |
command_table.insert(CommandMapType::value_type("boxX", G_BOXX)); |
149 |
> |
command_table.insert(CommandMapType::value_type("boxY", G_BOXY)); |
150 |
> |
command_table.insert(CommandMapType::value_type("boxZ", G_BOXZ)); |
151 |
> |
command_table.insert(CommandMapType::value_type("sampleTime", G_SAMPLETIME)); |
152 |
> |
command_table.insert(CommandMapType::value_type("resetTime", G_RESETTIME)); |
153 |
> |
command_table.insert(CommandMapType::value_type("statusTime", G_STATUSTIME)); |
154 |
> |
command_table.insert(CommandMapType::value_type("cutoffRadius", G_RCUT)); |
155 |
> |
command_table.insert(CommandMapType::value_type("switchingRadius", G_RSW)); |
156 |
> |
command_table.insert(CommandMapType::value_type("dielectric", G_DIELECTRIC)); |
157 |
> |
command_table.insert(CommandMapType::value_type("tempSet", G_TEMPSET)); |
158 |
> |
command_table.insert(CommandMapType::value_type("thermalTime", G_THERMALTIME)); |
159 |
> |
command_table.insert(CommandMapType::value_type("mixingRule", G_MIXINGRULE)); |
160 |
> |
command_table.insert(CommandMapType::value_type("usePeriodicBoundaryConditions", G_USEPBC)); |
161 |
> |
command_table.insert(CommandMapType::value_type("useReactionField", G_USERF)); |
162 |
> |
command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE)); |
163 |
> |
command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT)); |
164 |
> |
command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT)); |
165 |
> |
command_table.insert(CommandMapType::value_type("zconsTime", G_ZCONSTIME)); |
166 |
> |
command_table.insert(CommandMapType::value_type("nZconstraints", G_NZCONSTRAINTS)); |
167 |
> |
command_table.insert(CommandMapType::value_type("zconsTol", G_ZCONSTOL)); |
168 |
> |
command_table.insert(CommandMapType::value_type("zconsForcePolicy", G_ZCONSFORCEPOLICY)); |
169 |
> |
command_table.insert(CommandMapType::value_type("seed", G_SEED)); |
170 |
> |
command_table.insert(CommandMapType::value_type("useInitialTime", G_USEINITTIME)); |
171 |
> |
command_table.insert(CommandMapType::value_type("useInitialExtendedSystemState", G_USEINIT_XS_STATE)); |
172 |
> |
command_table.insert(CommandMapType::value_type("orthoBoxTolerance", G_ORTHOBOXTOLERANCE)); |
173 |
> |
command_table.insert(CommandMapType::value_type("minimizer", G_MINIMIZER)); |
174 |
> |
command_table.insert(CommandMapType::value_type("minimizerMaxIter", G_MIN_MAXITER)); |
175 |
> |
command_table.insert(CommandMapType::value_type("minimizerWriteFrq", G_MIN_WRITEFRQ)); |
176 |
> |
command_table.insert(CommandMapType::value_type("minimizerStepSize", G_MIN_STEPSIZE)); |
177 |
> |
command_table.insert(CommandMapType::value_type("minimizerFTol", G_MIN_FTOL)); |
178 |
> |
command_table.insert(CommandMapType::value_type("minimizerGTol", G_MIN_GTOL)); |
179 |
> |
command_table.insert(CommandMapType::value_type("minimizerLSTol", G_MIN_LSTOL)); |
180 |
> |
command_table.insert(CommandMapType::value_type("minimizerLSMaxIter", G_MIN_LSMAXITER)); |
181 |
> |
command_table.insert(CommandMapType::value_type("zconsGap", G_ZCONSGAP)); |
182 |
> |
command_table.insert(CommandMapType::value_type("zconsFixtime", G_ZCONSFIXTIME)); |
183 |
> |
command_table.insert(CommandMapType::value_type("zconsUsingSMD", G_ZCONSUSINGSMD)); |
184 |
> |
command_table.insert(CommandMapType::value_type("useSolidThermInt", G_USE_SOLID_THERM_INT)); |
185 |
> |
command_table.insert(CommandMapType::value_type("useLiquidThermInt", G_USE_LIQUID_THERM_INT)); |
186 |
> |
command_table.insert(CommandMapType::value_type("thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA)); |
187 |
> |
command_table.insert(CommandMapType::value_type("thermodynamicIntegrationK", G_THERM_INT_K)); |
188 |
> |
command_table.insert(CommandMapType::value_type("forceFieldVariant", G_FORCEFIELD_VARIANT)); |
189 |
> |
command_table.insert(CommandMapType::value_type("forceFieldFileName", G_FORCEFIELD_FILENAME)); |
190 |
> |
command_table.insert(CommandMapType::value_type("thermIntDistSpringConst", G_THERM_INT_DIST_SPRING)); |
191 |
> |
command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING)); |
192 |
> |
command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING)); |
193 |
|
|
194 |
+ |
|
195 |
|
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
196 |
|
usePBC = 1; //default periodic boundry conditions to on |
197 |
|
useRF = 0; |
399 |
|
char err[300]; |
400 |
|
|
401 |
|
token = 0; |
402 |
< |
key = hash( lhs ); |
403 |
< |
if( command_table[key] != NULL ) token = command_table[key]->match( lhs ); |
402 |
> |
|
403 |
> |
CommandMapType::iterator iter; |
404 |
> |
std::string keyword(lhs); |
405 |
> |
iter = command_table.find(keyword); |
406 |
> |
if (iter != command_table.end()) { |
407 |
> |
token = iter->second; |
408 |
> |
} |
409 |
|
|
410 |
|
if( token ){ |
411 |
|
|
1927 |
|
if( the_event->err_msg != NULL ) return 0; |
1928 |
|
|
1929 |
|
return 1; |
1938 |
– |
} |
1939 |
– |
|
1940 |
– |
int Globals::hash( char* text ){ |
1941 |
– |
|
1942 |
– |
register unsigned short int i = 0; // loop counter |
1943 |
– |
int key = 0; // the hash key |
1944 |
– |
|
1945 |
– |
while( text[i] != '\0' ){ |
1946 |
– |
|
1947 |
– |
key = ( ( key << hash_shift ) + text[i] ) % hash_size; |
1948 |
– |
|
1949 |
– |
i++; |
1950 |
– |
} |
1951 |
– |
|
1952 |
– |
if( key < 0 ){ |
1953 |
– |
|
1954 |
– |
// if the key is less than zero, we've had an overflow error |
1955 |
– |
|
1956 |
– |
sprintf( painCave.errMsg, |
1957 |
– |
"There has been an overflow error in the Globals' hash key."); |
1958 |
– |
painCave.isFatal = 1; |
1959 |
– |
simError(); |
1960 |
– |
#ifdef IS_MPI |
1961 |
– |
if( painCave.isEventLoop ){ |
1962 |
– |
if( worldRank == 0 ) mpiInterfaceExit(); |
1963 |
– |
} |
1964 |
– |
#endif //is_mpi |
1965 |
– |
} |
1966 |
– |
|
1967 |
– |
return key; |
1930 |
|
} |
1931 |
|
|
1970 |
– |
void Globals::addHash( char* text, int token ){ |
1971 |
– |
|
1972 |
– |
int key; |
1973 |
– |
LinkedCommand* the_element; |
1974 |
– |
|
1975 |
– |
the_element = new LinkedCommand; |
1976 |
– |
the_element->setValues( text, token ); |
1977 |
– |
|
1978 |
– |
key = hash( text ); |
1979 |
– |
|
1980 |
– |
the_element->setNext( command_table[key] ); |
1981 |
– |
command_table[key] = the_element; |
1982 |
– |
} |