1 |
mmeineke |
377 |
#include <cstdlib> |
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#include <cstdio> |
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#include <cstring> |
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#include "Globals.hpp" |
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#include "simError.h" |
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#ifdef IS_MPI |
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#include "mpiBASS.h" |
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#endif // is_mpi |
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/* |
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* The following section lists all of the defined tokens for the |
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* gloabal assignment statements. All are prefixed with a G_ to avoid |
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* stepping on any previously defined enumerations. |
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* |
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* NOTE: tokens start at 1, 0 is a resrved token number |
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*/ |
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//required parameters |
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#define G_FORCEFIELD 1 |
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#define G_NCOMPONENTS 2 |
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#define G_TARGETTEMP 3 |
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#define G_ENSEMBLE 4 |
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#define G_DT 5 |
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#define G_RUNTIME 6 |
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//optional parameters |
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gezelter |
481 |
#define G_INITIALCONFIG 7 |
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#define G_FINALCONFIG 8 |
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#define G_NMOL 9 |
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#define G_DENSITY 10 |
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#define G_BOX 11 |
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#define G_BOXX 12 |
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#define G_BOXY 13 |
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#define G_BOXZ 14 |
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#define G_SAMPLETIME 15 |
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#define G_STATUSTIME 16 |
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#define G_ECR 17 |
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#define G_DIELECTRIC 18 |
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#define G_TEMPSET 19 |
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#define G_THERMALTIME 20 |
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#define G_USEPBC 21 |
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#define G_MIXINGRULE 22 |
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#define G_EST 23 |
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#define G_USERF 24 |
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gezelter |
465 |
#define G_TARGETPRESSURE 25 |
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gezelter |
579 |
#define G_TAUTHERMOSTAT 26 |
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#define G_TAUBAROSTAT 27 |
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mmeineke |
377 |
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Globals::Globals(){ |
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int i; |
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components = NULL; |
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command_table = new LinkedCommand*[hash_size]; |
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for( i=0; i<hash_size; i++ ) command_table[i] = NULL; |
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addHash( "forceField", G_FORCEFIELD ); |
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addHash( "nComponents", G_NCOMPONENTS ); |
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addHash( "targetTemp", G_TARGETTEMP ); |
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addHash( "ensemble", G_ENSEMBLE ); |
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addHash( "dt", G_DT ); |
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addHash( "runTime", G_RUNTIME ); |
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addHash( "initialConfig", G_INITIALCONFIG ); |
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addHash( "finalConfig", G_FINALCONFIG ); |
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addHash( "nMol", G_NMOL ); |
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addHash( "density", G_DENSITY ); |
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addHash( "box", G_BOX ); |
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addHash( "boxX", G_BOXX ); |
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addHash( "boxY", G_BOXY ); |
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addHash( "boxZ", G_BOXZ ); |
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addHash( "sampleTime", G_SAMPLETIME ); |
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addHash( "statusTime", G_STATUSTIME ); |
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gezelter |
394 |
addHash( "electrostaticCutoffRadius", G_ECR ); |
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mmeineke |
377 |
addHash( "dielectric", G_DIELECTRIC ); |
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addHash( "tempSet", G_TEMPSET ); |
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addHash( "thermalTime", G_THERMALTIME ); |
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addHash( "mixingRule", G_MIXINGRULE); |
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gezelter |
394 |
addHash( "usePeriodicBoundaryConditions", G_USEPBC); |
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addHash( "electrostaticSkinThickness", G_EST ); |
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addHash( "useReactionField", G_USERF ); |
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gezelter |
465 |
addHash( "targetPressure", G_TARGETPRESSURE); |
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gezelter |
481 |
addHash( "tauThermostat", G_TAUTHERMOSTAT); |
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addHash( "tauBarostat", G_TAUBAROSTAT); |
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mmeineke |
377 |
|
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// define some default values |
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strcpy( mixingRule,"standard"); //default mixing rules to standard. |
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usePBC = 1; //default periodic boundry conditions to on |
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gezelter |
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useRF = 0; |
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mmeineke |
377 |
|
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have_force_field = 0; |
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have_n_components = 0; |
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have_target_temp = 0; |
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have_ensemble = 0; |
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have_dt = 0; |
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have_run_time = 0; |
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have_initial_config = 0; |
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have_final_config = 0; |
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have_n_mol = 0; |
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have_density = 0; |
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have_box = 0; |
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have_box_x = 0; |
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have_box_y = 0; |
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have_box_y = 0; |
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have_box_z = 0; |
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have_sample_time = 0; |
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have_status_time = 0; |
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have_thermal_time = 0; |
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gezelter |
394 |
have_ecr = 0; |
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mmeineke |
377 |
have_dielectric = 0; |
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have_tempSet = 0; |
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gezelter |
394 |
have_est = 0; |
119 |
gezelter |
465 |
have_target_pressure =0; |
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gezelter |
474 |
have_q_mass = 0; |
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gezelter |
481 |
have_tau_thermostat = 0; |
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have_tau_barostat = 0; |
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mmeineke |
377 |
} |
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Globals::~Globals(){ |
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int i; |
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for( i=0; i<hash_size; i++ ){ |
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if( command_table[i] != NULL ) delete command_table[i]; |
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} |
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delete[] command_table; |
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133 |
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if( components != NULL ){ |
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for( i=0; i<n_components; i++ ) delete components[i]; |
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delete[] components; |
136 |
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} |
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} |
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int Globals::newComponent( event* the_event ){ |
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current_component = new Component; |
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int index = the_event->evt.blk_index; |
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char err[200]; |
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145 |
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if( have_n_components && index < n_components ) |
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components[index] = current_component; |
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else{ |
148 |
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if( have_n_components ){ |
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sprintf( err, "Globals error, %d out of nComponents range", |
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index ); |
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the_event->err_msg = strdup( err ); |
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return 0; |
153 |
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} |
154 |
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else{ |
155 |
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the_event->err_msg = strdup("Globals error, nComponents not given before" |
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"first component declaration." ); |
157 |
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return 0; |
158 |
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} |
159 |
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} |
160 |
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161 |
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return 1; |
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} |
163 |
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164 |
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165 |
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166 |
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int Globals::componentAssign( event* the_event ){ |
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168 |
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switch( the_event->evt.asmt.asmt_type ){ |
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170 |
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case STRING: |
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return current_component->assignString( the_event->evt.asmt.lhs, |
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the_event->evt.asmt.rhs.sval, |
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&(the_event->err_msg)); |
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break; |
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case DOUBLE: |
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return current_component->assignDouble( the_event->evt.asmt.lhs, |
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the_event->evt.asmt.rhs.dval, |
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&(the_event->err_msg)); |
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break; |
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182 |
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case INT: |
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return current_component->assignInt( the_event->evt.asmt.lhs, |
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the_event->evt.asmt.rhs.ival, |
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&(the_event->err_msg)); |
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break; |
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188 |
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default: |
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the_event->err_msg = strdup( "Globals error. Invalid component" |
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" assignment type" ); |
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return 0; |
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break; |
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} |
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return 0; |
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} |
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int Globals::componentStartIndex( event* the_event ){ |
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current_component->startIndex( the_event->evt.si.array, |
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the_event->evt.si.n_elements ); |
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return 1; |
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} |
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int Globals::componentEnd( event* the_event ){ |
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the_event->err_msg = current_component->checkMe(); |
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if( the_event->err_msg != NULL ) return 0; |
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return 1; |
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} |
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int Globals::globalAssign( event* the_event ){ |
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int key; |
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int token; |
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interface_assign_type the_type = the_event->evt.asmt.asmt_type; |
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char* lhs = the_event->evt.asmt.lhs; |
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char err[300]; |
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token = 0; |
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key = hash( lhs ); |
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if( command_table[key] != NULL ) token = command_table[key]->match( lhs ); |
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224 |
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if( token ){ |
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switch( token ){ |
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228 |
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case G_FORCEFIELD: |
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if( the_type == STRING ){ |
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strcpy( force_field, the_event->evt.asmt.rhs.sval ); |
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have_force_field = 1; |
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return 1; |
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} |
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the_event->err_msg = |
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strdup( "Global error. forceField was not a string assignment.\n" ); |
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return 0; |
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break; |
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case G_NCOMPONENTS: |
241 |
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if( the_type == STRING ){ |
242 |
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the_event->err_msg = |
243 |
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strdup("Global error. nComponents is not a double or an int.\n" ); |
244 |
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return 0; |
245 |
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} |
246 |
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247 |
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else if( the_type == DOUBLE ){ |
248 |
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n_components = (int)the_event->evt.asmt.rhs.dval; |
249 |
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components = new Component*[n_components]; |
250 |
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have_n_components = 1; |
251 |
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return 1; |
252 |
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} |
253 |
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254 |
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else{ |
255 |
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n_components = the_event->evt.asmt.rhs.ival; |
256 |
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components = new Component*[n_components]; |
257 |
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have_n_components = 1; |
258 |
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return 1; |
259 |
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} |
260 |
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break; |
261 |
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262 |
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case G_TARGETTEMP: |
263 |
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switch( the_type ){ |
264 |
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265 |
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case STRING: |
266 |
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the_event->err_msg = |
267 |
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strdup( "Global error. targetTemp is not a double or int.\n" ); |
268 |
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return 0; |
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break; |
270 |
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271 |
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case DOUBLE: |
272 |
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target_temp = the_event->evt.asmt.rhs.dval; |
273 |
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have_target_temp = 1; |
274 |
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return 1; |
275 |
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break; |
276 |
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277 |
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case INT: |
278 |
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target_temp = (double)the_event->evt.asmt.rhs.ival; |
279 |
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have_target_temp = 1; |
280 |
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return 1; |
281 |
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break; |
282 |
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283 |
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default: |
284 |
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the_event->err_msg = |
285 |
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strdup( "Global error. targetTemp unrecognized.\n" ); |
286 |
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return 0; |
287 |
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break; |
288 |
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} |
289 |
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break; |
290 |
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291 |
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case G_ENSEMBLE: |
292 |
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if( the_type == STRING ){ |
293 |
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strcpy( ensemble, the_event->evt.asmt.rhs.sval ); |
294 |
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have_ensemble = 1; |
295 |
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return 1; |
296 |
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} |
297 |
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298 |
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the_event->err_msg = |
299 |
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strdup( "Global error. ensemble was not assigned to a string\n" ); |
300 |
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return 0; |
301 |
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break; |
302 |
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303 |
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case G_MIXINGRULE: |
304 |
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if( the_type == STRING ){ |
305 |
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strcpy( mixingRule, the_event->evt.asmt.rhs.sval ); |
306 |
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return 1; |
307 |
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} |
308 |
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309 |
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the_event->err_msg = |
310 |
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strdup( "Global error. mixing rule was not assigned to a string\n" ); |
311 |
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return 0; |
312 |
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break; |
313 |
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314 |
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case G_DT: |
315 |
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switch( the_type ){ |
316 |
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317 |
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case STRING: |
318 |
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the_event->err_msg = |
319 |
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strdup( "Global error. dt is not a double or int.\n" ); |
320 |
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return 0; |
321 |
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break; |
322 |
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323 |
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case DOUBLE: |
324 |
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dt = the_event->evt.asmt.rhs.dval; |
325 |
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have_dt = 1; |
326 |
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return 1; |
327 |
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break; |
328 |
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329 |
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case INT: |
330 |
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dt = (double)the_event->evt.asmt.rhs.ival; |
331 |
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have_dt = 1; |
332 |
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return 1; |
333 |
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break; |
334 |
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335 |
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default: |
336 |
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the_event->err_msg = |
337 |
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strdup( "Global error. dt unrecognized.\n" ); |
338 |
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return 0; |
339 |
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break; |
340 |
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} |
341 |
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break; |
342 |
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343 |
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case G_RUNTIME: |
344 |
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switch( the_type ){ |
345 |
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|
346 |
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case STRING: |
347 |
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the_event->err_msg = |
348 |
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strdup( "Global error. runTime is not a double or int.\n" ); |
349 |
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return 0; |
350 |
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break; |
351 |
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352 |
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case DOUBLE: |
353 |
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run_time = the_event->evt.asmt.rhs.dval; |
354 |
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have_run_time = 1; |
355 |
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return 1; |
356 |
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break; |
357 |
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358 |
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case INT: |
359 |
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run_time = (double)the_event->evt.asmt.rhs.ival; |
360 |
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have_run_time = 1; |
361 |
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return 1; |
362 |
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break; |
363 |
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364 |
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default: |
365 |
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the_event->err_msg = |
366 |
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strdup( "Global error. runTime unrecognized.\n" ); |
367 |
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return 0; |
368 |
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break; |
369 |
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} |
370 |
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break; |
371 |
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372 |
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case G_INITIALCONFIG: |
373 |
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if( the_type == STRING ){ |
374 |
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strcpy( initial_config, the_event->evt.asmt.rhs.sval ); |
375 |
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have_initial_config = 1; |
376 |
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return 1; |
377 |
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} |
378 |
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|
379 |
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the_event->err_msg = |
380 |
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strdup( "Global error. initialConfig was not a string assignment.\n" ); |
381 |
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return 0; |
382 |
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break; |
383 |
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|
384 |
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case G_FINALCONFIG: |
385 |
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if( the_type == STRING ){ |
386 |
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strcpy( final_config, the_event->evt.asmt.rhs.sval ); |
387 |
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have_final_config = 1; |
388 |
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return 1; |
389 |
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} |
390 |
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391 |
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the_event->err_msg = |
392 |
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strdup( "Global error. finalConfig was not a string assignment.\n" ); |
393 |
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return 0; |
394 |
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break; |
395 |
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|
396 |
|
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case G_NMOL: |
397 |
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switch( the_type ){ |
398 |
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|
399 |
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case STRING: |
400 |
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the_event->err_msg = |
401 |
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strdup( "Global error. nMol is not a double or int.\n" ); |
402 |
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return 0; |
403 |
|
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break; |
404 |
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|
405 |
|
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case DOUBLE: |
406 |
|
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n_mol = (int)the_event->evt.asmt.rhs.dval; |
407 |
|
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have_n_mol = 1; |
408 |
|
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return 1; |
409 |
|
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break; |
410 |
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|
411 |
|
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case INT: |
412 |
|
|
n_mol = the_event->evt.asmt.rhs.ival; |
413 |
|
|
have_n_mol = 1; |
414 |
|
|
return 1; |
415 |
|
|
break; |
416 |
|
|
|
417 |
|
|
default: |
418 |
|
|
the_event->err_msg = |
419 |
|
|
strdup( "Global error. nMol unrecognized.\n" ); |
420 |
|
|
return 0; |
421 |
|
|
break; |
422 |
|
|
} |
423 |
|
|
break; |
424 |
|
|
|
425 |
|
|
case G_DENSITY: |
426 |
|
|
switch( the_type ){ |
427 |
|
|
|
428 |
|
|
case STRING: |
429 |
|
|
the_event->err_msg = |
430 |
|
|
strdup( "Global error. density is not a double or int.\n" ); |
431 |
|
|
return 0; |
432 |
|
|
break; |
433 |
|
|
|
434 |
|
|
case DOUBLE: |
435 |
|
|
density = the_event->evt.asmt.rhs.dval; |
436 |
|
|
have_density = 1; |
437 |
|
|
return 1; |
438 |
|
|
break; |
439 |
|
|
|
440 |
|
|
case INT: |
441 |
|
|
density = (double)the_event->evt.asmt.rhs.ival; |
442 |
|
|
have_density = 1; |
443 |
|
|
return 1; |
444 |
|
|
break; |
445 |
|
|
|
446 |
|
|
default: |
447 |
|
|
the_event->err_msg = |
448 |
|
|
strdup( "Global error. density unrecognized.\n" ); |
449 |
|
|
return 0; |
450 |
|
|
break; |
451 |
|
|
} |
452 |
|
|
break; |
453 |
|
|
|
454 |
|
|
case G_BOX: |
455 |
|
|
switch( the_type ){ |
456 |
|
|
|
457 |
|
|
case STRING: |
458 |
|
|
the_event->err_msg = |
459 |
|
|
strdup( "Global error. box is not a double or int.\n" ); |
460 |
|
|
return 0; |
461 |
|
|
break; |
462 |
|
|
|
463 |
|
|
case DOUBLE: |
464 |
|
|
box = the_event->evt.asmt.rhs.dval; |
465 |
|
|
have_box = 1; |
466 |
|
|
return 1; |
467 |
|
|
break; |
468 |
|
|
|
469 |
|
|
case INT: |
470 |
|
|
box = (double)the_event->evt.asmt.rhs.ival; |
471 |
|
|
have_box = 1; |
472 |
|
|
return 1; |
473 |
|
|
break; |
474 |
|
|
|
475 |
|
|
default: |
476 |
|
|
the_event->err_msg = |
477 |
|
|
strdup( "Global error. box unrecognized.\n" ); |
478 |
|
|
return 0; |
479 |
|
|
break; |
480 |
|
|
} |
481 |
|
|
break; |
482 |
|
|
|
483 |
|
|
case G_BOXX: |
484 |
|
|
switch( the_type ){ |
485 |
|
|
|
486 |
|
|
case STRING: |
487 |
|
|
the_event->err_msg = |
488 |
|
|
strdup( "Global error. boxX is not a double or int.\n" ); |
489 |
|
|
return 0; |
490 |
|
|
break; |
491 |
|
|
|
492 |
|
|
case DOUBLE: |
493 |
|
|
box_x = the_event->evt.asmt.rhs.dval; |
494 |
|
|
have_box_x = 1; |
495 |
|
|
return 1; |
496 |
|
|
break; |
497 |
|
|
|
498 |
|
|
case INT: |
499 |
|
|
box_x = (double)the_event->evt.asmt.rhs.ival; |
500 |
|
|
have_box_x = 1; |
501 |
|
|
return 1; |
502 |
|
|
break; |
503 |
|
|
|
504 |
|
|
default: |
505 |
|
|
the_event->err_msg = |
506 |
|
|
strdup( "Global error. boxX unrecognized.\n" ); |
507 |
|
|
return 0; |
508 |
|
|
break; |
509 |
|
|
} |
510 |
|
|
break; |
511 |
|
|
|
512 |
|
|
case G_BOXY: |
513 |
|
|
switch( the_type ){ |
514 |
|
|
|
515 |
|
|
case STRING: |
516 |
|
|
the_event->err_msg = |
517 |
|
|
strdup( "Global error. boxY is not a double or int.\n" ); |
518 |
|
|
return 0; |
519 |
|
|
break; |
520 |
|
|
|
521 |
|
|
case DOUBLE: |
522 |
|
|
box_y = the_event->evt.asmt.rhs.dval; |
523 |
|
|
have_box_y = 1; |
524 |
|
|
return 1; |
525 |
|
|
break; |
526 |
|
|
|
527 |
|
|
case INT: |
528 |
|
|
box_y = (double)the_event->evt.asmt.rhs.ival; |
529 |
|
|
have_box_y = 1; |
530 |
|
|
return 1; |
531 |
|
|
break; |
532 |
|
|
|
533 |
|
|
default: |
534 |
|
|
the_event->err_msg = |
535 |
|
|
strdup( "Global error. boxY unrecognized.\n" ); |
536 |
|
|
return 0; |
537 |
|
|
break; |
538 |
|
|
} |
539 |
|
|
break; |
540 |
|
|
|
541 |
|
|
case G_BOXZ: |
542 |
|
|
switch( the_type ){ |
543 |
|
|
|
544 |
|
|
case STRING: |
545 |
|
|
the_event->err_msg = |
546 |
|
|
strdup( "Global error. boxZ is not a double or int.\n" ); |
547 |
|
|
return 0; |
548 |
|
|
break; |
549 |
|
|
|
550 |
|
|
case DOUBLE: |
551 |
|
|
box_z = the_event->evt.asmt.rhs.dval; |
552 |
|
|
have_box_z = 1; |
553 |
|
|
return 1; |
554 |
|
|
break; |
555 |
|
|
|
556 |
|
|
case INT: |
557 |
|
|
box_z = (double)the_event->evt.asmt.rhs.ival; |
558 |
|
|
have_box_z = 1; |
559 |
|
|
return 1; |
560 |
|
|
break; |
561 |
|
|
|
562 |
|
|
default: |
563 |
|
|
the_event->err_msg = |
564 |
|
|
strdup( "Global error. boxZ unrecognized.\n" ); |
565 |
|
|
return 0; |
566 |
|
|
break; |
567 |
|
|
} |
568 |
|
|
break; |
569 |
|
|
|
570 |
|
|
case G_SAMPLETIME: |
571 |
|
|
switch( the_type ){ |
572 |
|
|
|
573 |
|
|
case STRING: |
574 |
|
|
the_event->err_msg = |
575 |
|
|
strdup( "Global error. sampleTime is not a double or int.\n" ); |
576 |
|
|
return 0; |
577 |
|
|
break; |
578 |
|
|
|
579 |
|
|
case DOUBLE: |
580 |
|
|
sample_time = the_event->evt.asmt.rhs.dval; |
581 |
|
|
have_sample_time = 1; |
582 |
|
|
return 1; |
583 |
|
|
break; |
584 |
|
|
|
585 |
|
|
case INT: |
586 |
|
|
sample_time = (double)the_event->evt.asmt.rhs.ival; |
587 |
|
|
have_sample_time = 1; |
588 |
|
|
return 1; |
589 |
|
|
break; |
590 |
|
|
|
591 |
|
|
default: |
592 |
|
|
the_event->err_msg = |
593 |
|
|
strdup( "Global error. sampleTime unrecognized.\n" ); |
594 |
|
|
return 0; |
595 |
|
|
break; |
596 |
|
|
} |
597 |
|
|
break; |
598 |
|
|
|
599 |
|
|
case G_STATUSTIME: |
600 |
|
|
switch( the_type ){ |
601 |
|
|
|
602 |
|
|
case STRING: |
603 |
|
|
the_event->err_msg = |
604 |
|
|
strdup( "Global error. statusTime is not a double or int.\n" ); |
605 |
|
|
return 0; |
606 |
|
|
break; |
607 |
|
|
|
608 |
|
|
case DOUBLE: |
609 |
|
|
status_time = the_event->evt.asmt.rhs.dval; |
610 |
|
|
have_status_time = 1; |
611 |
|
|
return 1; |
612 |
|
|
break; |
613 |
|
|
|
614 |
|
|
case INT: |
615 |
|
|
status_time = (double)the_event->evt.asmt.rhs.ival; |
616 |
|
|
have_status_time = 1; |
617 |
|
|
return 1; |
618 |
|
|
break; |
619 |
|
|
|
620 |
|
|
default: |
621 |
|
|
the_event->err_msg = |
622 |
|
|
strdup( "Global error. statusTime unrecognized.\n" ); |
623 |
|
|
return 0; |
624 |
|
|
break; |
625 |
|
|
} |
626 |
|
|
break; |
627 |
|
|
|
628 |
|
|
case G_THERMALTIME: |
629 |
|
|
switch( the_type ){ |
630 |
|
|
|
631 |
|
|
case STRING: |
632 |
|
|
the_event->err_msg = |
633 |
|
|
strdup( "Global error. thermalTime is not a double or int.\n" ); |
634 |
|
|
return 0; |
635 |
|
|
break; |
636 |
|
|
|
637 |
|
|
case DOUBLE: |
638 |
|
|
thermal_time = the_event->evt.asmt.rhs.dval; |
639 |
|
|
have_thermal_time = 1; |
640 |
|
|
return 1; |
641 |
|
|
break; |
642 |
|
|
|
643 |
|
|
case INT: |
644 |
|
|
thermal_time = (double)the_event->evt.asmt.rhs.ival; |
645 |
|
|
have_thermal_time = 1; |
646 |
|
|
return 1; |
647 |
|
|
break; |
648 |
|
|
|
649 |
|
|
default: |
650 |
|
|
the_event->err_msg = |
651 |
|
|
strdup( "Global error. thermalTime unrecognized.\n" ); |
652 |
|
|
return 0; |
653 |
|
|
break; |
654 |
|
|
} |
655 |
|
|
break; |
656 |
|
|
|
657 |
gezelter |
394 |
case G_ECR: |
658 |
mmeineke |
377 |
switch( the_type ){ |
659 |
|
|
|
660 |
|
|
case STRING: |
661 |
|
|
the_event->err_msg = |
662 |
gezelter |
394 |
strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" ); |
663 |
mmeineke |
377 |
return 0; |
664 |
|
|
break; |
665 |
|
|
|
666 |
|
|
case DOUBLE: |
667 |
gezelter |
394 |
ecr = the_event->evt.asmt.rhs.dval; |
668 |
|
|
have_ecr = 1; |
669 |
mmeineke |
377 |
return 1; |
670 |
|
|
break; |
671 |
|
|
|
672 |
|
|
case INT: |
673 |
gezelter |
394 |
ecr = (double)the_event->evt.asmt.rhs.ival; |
674 |
|
|
have_ecr = 1; |
675 |
mmeineke |
377 |
return 1; |
676 |
|
|
break; |
677 |
|
|
|
678 |
|
|
default: |
679 |
|
|
the_event->err_msg = |
680 |
gezelter |
394 |
strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" ); |
681 |
mmeineke |
377 |
return 0; |
682 |
|
|
break; |
683 |
|
|
} |
684 |
|
|
break; |
685 |
gezelter |
394 |
|
686 |
|
|
case G_EST: |
687 |
|
|
switch( the_type ){ |
688 |
|
|
|
689 |
|
|
case STRING: |
690 |
|
|
the_event->err_msg = |
691 |
|
|
strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" ); |
692 |
|
|
return 0; |
693 |
|
|
break; |
694 |
|
|
|
695 |
|
|
case DOUBLE: |
696 |
|
|
est = the_event->evt.asmt.rhs.dval; |
697 |
|
|
have_est = 1; |
698 |
|
|
return 1; |
699 |
|
|
break; |
700 |
|
|
|
701 |
|
|
case INT: |
702 |
|
|
est = (double)the_event->evt.asmt.rhs.ival; |
703 |
|
|
have_est = 1; |
704 |
|
|
return 1; |
705 |
|
|
break; |
706 |
|
|
|
707 |
|
|
default: |
708 |
|
|
the_event->err_msg = |
709 |
|
|
strdup( "Global error. electrostaticSkinThickness unrecognized.\n" ); |
710 |
|
|
return 0; |
711 |
|
|
break; |
712 |
|
|
} |
713 |
|
|
break; |
714 |
mmeineke |
377 |
|
715 |
|
|
case G_DIELECTRIC: |
716 |
|
|
switch( the_type ){ |
717 |
|
|
|
718 |
|
|
case STRING: |
719 |
|
|
the_event->err_msg = |
720 |
|
|
strdup( "Global error. dielectric is not a double or int.\n" ); |
721 |
|
|
return 0; |
722 |
|
|
break; |
723 |
|
|
|
724 |
|
|
case DOUBLE: |
725 |
|
|
dielectric = the_event->evt.asmt.rhs.dval; |
726 |
|
|
have_dielectric = 1; |
727 |
|
|
return 1; |
728 |
|
|
break; |
729 |
|
|
|
730 |
|
|
case INT: |
731 |
|
|
dielectric = (double)the_event->evt.asmt.rhs.ival; |
732 |
|
|
have_dielectric = 1; |
733 |
|
|
return 1; |
734 |
|
|
break; |
735 |
|
|
|
736 |
|
|
default: |
737 |
|
|
the_event->err_msg = |
738 |
|
|
strdup( "Global error. dielectric unrecognized.\n" ); |
739 |
|
|
return 0; |
740 |
|
|
break; |
741 |
|
|
} |
742 |
|
|
break; |
743 |
|
|
|
744 |
|
|
case G_TEMPSET: |
745 |
|
|
if( the_type == STRING ){ |
746 |
|
|
|
747 |
gezelter |
465 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; |
748 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; |
749 |
mmeineke |
377 |
else{ |
750 |
|
|
the_event->err_msg = |
751 |
|
|
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
752 |
|
|
return 0; |
753 |
|
|
} |
754 |
|
|
have_tempSet = 1; |
755 |
|
|
return 1; |
756 |
|
|
} |
757 |
|
|
|
758 |
|
|
the_event->err_msg = |
759 |
|
|
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
760 |
|
|
return 0; |
761 |
|
|
break; |
762 |
|
|
|
763 |
|
|
case G_USEPBC: |
764 |
|
|
if( the_type == STRING ){ |
765 |
|
|
|
766 |
gezelter |
465 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; |
767 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
768 |
mmeineke |
377 |
else{ |
769 |
|
|
the_event->err_msg = |
770 |
gezelter |
394 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
771 |
mmeineke |
377 |
return 0; |
772 |
|
|
} |
773 |
|
|
return 1; |
774 |
|
|
} |
775 |
|
|
|
776 |
|
|
the_event->err_msg = |
777 |
gezelter |
394 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
778 |
mmeineke |
377 |
return 0; |
779 |
|
|
break; |
780 |
gezelter |
394 |
|
781 |
|
|
case G_USERF: |
782 |
|
|
if( the_type == STRING ){ |
783 |
|
|
|
784 |
gezelter |
465 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
785 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
786 |
gezelter |
394 |
else{ |
787 |
|
|
the_event->err_msg = |
788 |
|
|
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
789 |
|
|
return 0; |
790 |
|
|
} |
791 |
|
|
return 1; |
792 |
|
|
} |
793 |
|
|
|
794 |
|
|
the_event->err_msg = |
795 |
|
|
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
796 |
|
|
return 0; |
797 |
|
|
break; |
798 |
|
|
|
799 |
gezelter |
465 |
case G_TARGETPRESSURE: |
800 |
|
|
switch( the_type ){ |
801 |
|
|
|
802 |
|
|
case STRING: |
803 |
|
|
the_event->err_msg = |
804 |
|
|
strdup( "Global error. targetPressure is not a double or int.\n" ); |
805 |
|
|
return 0; |
806 |
|
|
break; |
807 |
|
|
|
808 |
|
|
case DOUBLE: |
809 |
|
|
target_pressure = the_event->evt.asmt.rhs.dval; |
810 |
|
|
have_target_pressure = 1; |
811 |
|
|
return 1; |
812 |
|
|
break; |
813 |
|
|
|
814 |
|
|
case INT: |
815 |
|
|
target_pressure = (double)the_event->evt.asmt.rhs.ival; |
816 |
|
|
have_target_pressure = 1; |
817 |
|
|
return 1; |
818 |
|
|
break; |
819 |
|
|
|
820 |
|
|
default: |
821 |
|
|
the_event->err_msg = |
822 |
|
|
strdup( "Global error. targetPressure unrecognized.\n" ); |
823 |
|
|
return 0; |
824 |
|
|
break; |
825 |
|
|
} |
826 |
|
|
break; |
827 |
gezelter |
394 |
|
828 |
gezelter |
481 |
case G_TAUTHERMOSTAT: |
829 |
gezelter |
474 |
switch( the_type ){ |
830 |
|
|
|
831 |
|
|
case STRING: |
832 |
|
|
the_event->err_msg = |
833 |
gezelter |
481 |
strdup( "Global error. tauThermostat is not a double or int.\n" ); |
834 |
gezelter |
474 |
return 0; |
835 |
|
|
break; |
836 |
|
|
|
837 |
|
|
case DOUBLE: |
838 |
gezelter |
481 |
tau_thermostat = the_event->evt.asmt.rhs.dval; |
839 |
|
|
have_tau_thermostat = 1; |
840 |
gezelter |
474 |
return 1; |
841 |
|
|
break; |
842 |
|
|
|
843 |
|
|
case INT: |
844 |
gezelter |
481 |
tau_thermostat = (double)the_event->evt.asmt.rhs.ival; |
845 |
|
|
have_tau_thermostat = 1; |
846 |
gezelter |
474 |
return 1; |
847 |
|
|
break; |
848 |
|
|
|
849 |
|
|
default: |
850 |
|
|
the_event->err_msg = |
851 |
gezelter |
481 |
strdup( "Global error. tauThermostat unrecognized.\n" ); |
852 |
gezelter |
474 |
return 0; |
853 |
|
|
break; |
854 |
|
|
} |
855 |
|
|
break; |
856 |
|
|
|
857 |
gezelter |
481 |
case G_TAUBAROSTAT: |
858 |
|
|
switch( the_type ){ |
859 |
|
|
|
860 |
|
|
case STRING: |
861 |
|
|
the_event->err_msg = |
862 |
|
|
strdup( "Global error. tauBarostat is not a double or int.\n" ); |
863 |
|
|
return 0; |
864 |
|
|
break; |
865 |
|
|
|
866 |
|
|
case DOUBLE: |
867 |
|
|
tau_barostat = the_event->evt.asmt.rhs.dval; |
868 |
|
|
have_tau_barostat = 1; |
869 |
|
|
return 1; |
870 |
|
|
break; |
871 |
|
|
|
872 |
|
|
case INT: |
873 |
|
|
tau_barostat = (double)the_event->evt.asmt.rhs.ival; |
874 |
|
|
have_tau_barostat = 1; |
875 |
|
|
return 1; |
876 |
|
|
break; |
877 |
|
|
|
878 |
|
|
default: |
879 |
|
|
the_event->err_msg = |
880 |
|
|
strdup( "Global error. tauBarostat unrecognized.\n" ); |
881 |
|
|
return 0; |
882 |
|
|
break; |
883 |
|
|
} |
884 |
|
|
break; |
885 |
|
|
|
886 |
mmeineke |
655 |
|
887 |
|
|
// add more token cases here. |
888 |
|
|
|
889 |
mmeineke |
377 |
} |
890 |
|
|
} |
891 |
|
|
|
892 |
|
|
switch( the_type ){ |
893 |
|
|
|
894 |
|
|
case STRING: |
895 |
|
|
sprintf( err, |
896 |
|
|
"Global error. Unrecognized assignment:\n" |
897 |
|
|
"\t-> %s = %s\n", |
898 |
|
|
lhs, the_event->evt.asmt.rhs.sval ); |
899 |
|
|
break; |
900 |
|
|
|
901 |
|
|
case DOUBLE: |
902 |
|
|
sprintf( err, |
903 |
|
|
"Global error. Unrecognized assignment:\n" |
904 |
|
|
"\t-> %s = %lf\n", |
905 |
|
|
lhs, the_event->evt.asmt.rhs.dval ); |
906 |
|
|
break; |
907 |
|
|
|
908 |
|
|
case INT: |
909 |
|
|
sprintf( err, |
910 |
|
|
"Global error. Unrecognized assignment:\n" |
911 |
|
|
"\t-> %s = %d\n", |
912 |
|
|
lhs, the_event->evt.asmt.rhs.ival ); |
913 |
|
|
break; |
914 |
|
|
|
915 |
|
|
default: |
916 |
|
|
sprintf( err, |
917 |
|
|
"Global error. Unrecognized assignment:\n" |
918 |
|
|
"\t-> %s = ?\n", |
919 |
|
|
lhs ); |
920 |
|
|
break; |
921 |
|
|
} |
922 |
|
|
|
923 |
|
|
the_event->err_msg = strdup( err ); |
924 |
|
|
return 0; |
925 |
|
|
} |
926 |
|
|
|
927 |
|
|
char* Globals::checkMe( void ){ |
928 |
|
|
|
929 |
|
|
char err[300]; |
930 |
|
|
short int have_err = 0; |
931 |
|
|
|
932 |
|
|
strcpy( err, "Global error. The following are required:\n" ); |
933 |
|
|
|
934 |
|
|
if( !have_force_field ){ |
935 |
|
|
strcat( err, "\t->forceField\n" ); |
936 |
|
|
have_err= 1; |
937 |
|
|
} |
938 |
|
|
|
939 |
|
|
if( !have_n_components ){ |
940 |
|
|
strcat( err, "\t->nComponents\n" ); |
941 |
|
|
have_err= 1; |
942 |
|
|
} |
943 |
|
|
|
944 |
|
|
if( !have_target_temp ){ |
945 |
|
|
strcat( err, "\t->targetTemp\n" ); |
946 |
|
|
have_err= 1; |
947 |
|
|
} |
948 |
|
|
|
949 |
|
|
if( !have_ensemble ){ |
950 |
|
|
strcat( err, "\t->ensemble\n" ); |
951 |
|
|
have_err= 1; |
952 |
|
|
} |
953 |
|
|
|
954 |
|
|
if( !have_dt ){ |
955 |
|
|
strcat( err, "\t->dt\n" ); |
956 |
|
|
have_err= 1; |
957 |
|
|
} |
958 |
|
|
|
959 |
|
|
if( !have_run_time ){ |
960 |
|
|
strcat( err, "\t->runTime\n" ); |
961 |
|
|
have_err= 1; |
962 |
|
|
} |
963 |
|
|
|
964 |
|
|
if( have_err ) return strdup( err ); |
965 |
|
|
|
966 |
|
|
return NULL; |
967 |
|
|
} |
968 |
|
|
|
969 |
|
|
int Globals::globalEnd( event* the_event ){ |
970 |
|
|
|
971 |
|
|
the_event->err_msg = checkMe(); |
972 |
|
|
if( the_event->err_msg != NULL ) return 0; |
973 |
|
|
|
974 |
|
|
return 1; |
975 |
|
|
} |
976 |
|
|
|
977 |
|
|
int Globals::hash( char* text ){ |
978 |
|
|
|
979 |
|
|
register unsigned short int i = 0; // loop counter |
980 |
|
|
int key = 0; // the hash key |
981 |
|
|
|
982 |
|
|
while( text[i] != '\0' ){ |
983 |
|
|
|
984 |
|
|
key = ( ( key << hash_shift ) + text[i] ) % hash_size; |
985 |
|
|
|
986 |
|
|
i++; |
987 |
|
|
} |
988 |
|
|
|
989 |
|
|
if( key < 0 ){ |
990 |
|
|
|
991 |
|
|
// if the key is less than zero, we've had an overflow error |
992 |
|
|
|
993 |
|
|
sprintf( painCave.errMsg, |
994 |
|
|
"There has been an overflow error in the Globals' hash key."); |
995 |
|
|
painCave.isFatal = 1; |
996 |
|
|
simError(); |
997 |
|
|
#ifdef IS_MPI |
998 |
|
|
if( painCave.isEventLoop ){ |
999 |
|
|
if( worldRank == 0 ) mpiInterfaceExit(); |
1000 |
|
|
} |
1001 |
|
|
#endif //is_mpi |
1002 |
|
|
} |
1003 |
|
|
|
1004 |
|
|
return key; |
1005 |
|
|
} |
1006 |
|
|
|
1007 |
|
|
void Globals::addHash( char* text, int token ){ |
1008 |
|
|
|
1009 |
|
|
int key; |
1010 |
|
|
LinkedCommand* the_element; |
1011 |
|
|
|
1012 |
|
|
the_element = new LinkedCommand; |
1013 |
|
|
the_element->setValues( text, token ); |
1014 |
|
|
|
1015 |
|
|
key = hash( text ); |
1016 |
|
|
the_element->setNext( command_table[key] ); |
1017 |
|
|
command_table[key] = the_element; |
1018 |
|
|
} |