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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tim |
659 |
#define G_ZCONSTIME 28 |
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#define G_ZCONSMOLINDEX 29 |
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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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tim |
659 |
addHash( "zconsTime", G_ZCONSTIME); |
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addHash( "zconsMolIndex", G_ZCONSMOLINDEX); |
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mmeineke |
377 |
// 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 |
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|
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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; |
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gezelter |
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have_target_pressure =0; |
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gezelter |
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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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tim |
659 |
have_zcons_time = 0; |
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have_index_of_all_zcons_mols = 0; |
128 |
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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if( components != NULL ){ |
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for( i=0; i<n_components; i++ ) delete components[i]; |
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delete[] components; |
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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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if( have_n_components && index < n_components ) |
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components[index] = current_component; |
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else{ |
153 |
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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; |
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} |
159 |
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else{ |
160 |
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the_event->err_msg = strdup("Globals error, nComponents not given before" |
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"first component declaration." ); |
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return 0; |
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} |
164 |
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} |
165 |
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166 |
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return 1; |
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} |
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169 |
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170 |
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int Globals::componentAssign( event* the_event ){ |
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switch( the_event->evt.asmt.asmt_type ){ |
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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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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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193 |
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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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229 |
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if( token ){ |
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231 |
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switch( token ){ |
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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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} |
239 |
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240 |
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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; |
243 |
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break; |
244 |
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245 |
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case G_NCOMPONENTS: |
246 |
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if( the_type == STRING ){ |
247 |
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the_event->err_msg = |
248 |
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strdup("Global error. nComponents is not a double or an int.\n" ); |
249 |
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return 0; |
250 |
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} |
251 |
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252 |
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else if( the_type == DOUBLE ){ |
253 |
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n_components = (int)the_event->evt.asmt.rhs.dval; |
254 |
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components = new Component*[n_components]; |
255 |
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have_n_components = 1; |
256 |
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return 1; |
257 |
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} |
258 |
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259 |
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else{ |
260 |
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n_components = the_event->evt.asmt.rhs.ival; |
261 |
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components = new Component*[n_components]; |
262 |
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have_n_components = 1; |
263 |
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return 1; |
264 |
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} |
265 |
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break; |
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267 |
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case G_TARGETTEMP: |
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switch( the_type ){ |
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270 |
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case STRING: |
271 |
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the_event->err_msg = |
272 |
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strdup( "Global error. targetTemp is not a double or int.\n" ); |
273 |
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return 0; |
274 |
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break; |
275 |
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276 |
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case DOUBLE: |
277 |
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target_temp = the_event->evt.asmt.rhs.dval; |
278 |
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have_target_temp = 1; |
279 |
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return 1; |
280 |
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break; |
281 |
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282 |
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case INT: |
283 |
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target_temp = (double)the_event->evt.asmt.rhs.ival; |
284 |
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have_target_temp = 1; |
285 |
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return 1; |
286 |
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break; |
287 |
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288 |
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default: |
289 |
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the_event->err_msg = |
290 |
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strdup( "Global error. targetTemp unrecognized.\n" ); |
291 |
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return 0; |
292 |
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break; |
293 |
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} |
294 |
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break; |
295 |
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296 |
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case G_ENSEMBLE: |
297 |
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if( the_type == STRING ){ |
298 |
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strcpy( ensemble, the_event->evt.asmt.rhs.sval ); |
299 |
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have_ensemble = 1; |
300 |
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return 1; |
301 |
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} |
302 |
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303 |
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the_event->err_msg = |
304 |
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strdup( "Global error. ensemble was not assigned to a string\n" ); |
305 |
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return 0; |
306 |
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break; |
307 |
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308 |
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case G_MIXINGRULE: |
309 |
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if( the_type == STRING ){ |
310 |
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strcpy( mixingRule, the_event->evt.asmt.rhs.sval ); |
311 |
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return 1; |
312 |
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} |
313 |
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314 |
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the_event->err_msg = |
315 |
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strdup( "Global error. mixing rule was not assigned to a string\n" ); |
316 |
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return 0; |
317 |
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break; |
318 |
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319 |
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case G_DT: |
320 |
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switch( the_type ){ |
321 |
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322 |
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case STRING: |
323 |
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the_event->err_msg = |
324 |
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strdup( "Global error. dt is not a double or int.\n" ); |
325 |
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return 0; |
326 |
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break; |
327 |
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328 |
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case DOUBLE: |
329 |
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dt = the_event->evt.asmt.rhs.dval; |
330 |
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have_dt = 1; |
331 |
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return 1; |
332 |
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break; |
333 |
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334 |
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case INT: |
335 |
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dt = (double)the_event->evt.asmt.rhs.ival; |
336 |
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have_dt = 1; |
337 |
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return 1; |
338 |
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break; |
339 |
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340 |
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default: |
341 |
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the_event->err_msg = |
342 |
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strdup( "Global error. dt unrecognized.\n" ); |
343 |
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return 0; |
344 |
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break; |
345 |
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} |
346 |
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break; |
347 |
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348 |
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case G_RUNTIME: |
349 |
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switch( the_type ){ |
350 |
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351 |
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case STRING: |
352 |
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the_event->err_msg = |
353 |
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strdup( "Global error. runTime is not a double or int.\n" ); |
354 |
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return 0; |
355 |
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break; |
356 |
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|
357 |
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case DOUBLE: |
358 |
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run_time = the_event->evt.asmt.rhs.dval; |
359 |
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have_run_time = 1; |
360 |
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return 1; |
361 |
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break; |
362 |
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|
363 |
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case INT: |
364 |
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run_time = (double)the_event->evt.asmt.rhs.ival; |
365 |
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have_run_time = 1; |
366 |
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return 1; |
367 |
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break; |
368 |
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|
369 |
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default: |
370 |
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the_event->err_msg = |
371 |
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strdup( "Global error. runTime unrecognized.\n" ); |
372 |
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return 0; |
373 |
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break; |
374 |
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} |
375 |
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break; |
376 |
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|
377 |
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case G_INITIALCONFIG: |
378 |
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if( the_type == STRING ){ |
379 |
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strcpy( initial_config, the_event->evt.asmt.rhs.sval ); |
380 |
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have_initial_config = 1; |
381 |
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return 1; |
382 |
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} |
383 |
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|
384 |
|
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the_event->err_msg = |
385 |
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strdup( "Global error. initialConfig was not a string assignment.\n" ); |
386 |
|
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return 0; |
387 |
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break; |
388 |
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|
389 |
|
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case G_FINALCONFIG: |
390 |
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if( the_type == STRING ){ |
391 |
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strcpy( final_config, the_event->evt.asmt.rhs.sval ); |
392 |
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have_final_config = 1; |
393 |
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return 1; |
394 |
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} |
395 |
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|
396 |
|
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the_event->err_msg = |
397 |
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strdup( "Global error. finalConfig was not a string assignment.\n" ); |
398 |
|
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return 0; |
399 |
|
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break; |
400 |
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|
401 |
|
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case G_NMOL: |
402 |
|
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switch( the_type ){ |
403 |
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|
404 |
|
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case STRING: |
405 |
|
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the_event->err_msg = |
406 |
|
|
strdup( "Global error. nMol is not a double or int.\n" ); |
407 |
|
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return 0; |
408 |
|
|
break; |
409 |
|
|
|
410 |
|
|
case DOUBLE: |
411 |
|
|
n_mol = (int)the_event->evt.asmt.rhs.dval; |
412 |
|
|
have_n_mol = 1; |
413 |
|
|
return 1; |
414 |
|
|
break; |
415 |
|
|
|
416 |
|
|
case INT: |
417 |
|
|
n_mol = the_event->evt.asmt.rhs.ival; |
418 |
|
|
have_n_mol = 1; |
419 |
|
|
return 1; |
420 |
|
|
break; |
421 |
|
|
|
422 |
|
|
default: |
423 |
|
|
the_event->err_msg = |
424 |
|
|
strdup( "Global error. nMol unrecognized.\n" ); |
425 |
|
|
return 0; |
426 |
|
|
break; |
427 |
|
|
} |
428 |
|
|
break; |
429 |
|
|
|
430 |
|
|
case G_DENSITY: |
431 |
|
|
switch( the_type ){ |
432 |
|
|
|
433 |
|
|
case STRING: |
434 |
|
|
the_event->err_msg = |
435 |
|
|
strdup( "Global error. density is not a double or int.\n" ); |
436 |
|
|
return 0; |
437 |
|
|
break; |
438 |
|
|
|
439 |
|
|
case DOUBLE: |
440 |
|
|
density = the_event->evt.asmt.rhs.dval; |
441 |
|
|
have_density = 1; |
442 |
|
|
return 1; |
443 |
|
|
break; |
444 |
|
|
|
445 |
|
|
case INT: |
446 |
|
|
density = (double)the_event->evt.asmt.rhs.ival; |
447 |
|
|
have_density = 1; |
448 |
|
|
return 1; |
449 |
|
|
break; |
450 |
|
|
|
451 |
|
|
default: |
452 |
|
|
the_event->err_msg = |
453 |
|
|
strdup( "Global error. density unrecognized.\n" ); |
454 |
|
|
return 0; |
455 |
|
|
break; |
456 |
|
|
} |
457 |
|
|
break; |
458 |
|
|
|
459 |
|
|
case G_BOX: |
460 |
|
|
switch( the_type ){ |
461 |
|
|
|
462 |
|
|
case STRING: |
463 |
|
|
the_event->err_msg = |
464 |
|
|
strdup( "Global error. box is not a double or int.\n" ); |
465 |
|
|
return 0; |
466 |
|
|
break; |
467 |
|
|
|
468 |
|
|
case DOUBLE: |
469 |
|
|
box = the_event->evt.asmt.rhs.dval; |
470 |
|
|
have_box = 1; |
471 |
|
|
return 1; |
472 |
|
|
break; |
473 |
|
|
|
474 |
|
|
case INT: |
475 |
|
|
box = (double)the_event->evt.asmt.rhs.ival; |
476 |
|
|
have_box = 1; |
477 |
|
|
return 1; |
478 |
|
|
break; |
479 |
|
|
|
480 |
|
|
default: |
481 |
|
|
the_event->err_msg = |
482 |
|
|
strdup( "Global error. box unrecognized.\n" ); |
483 |
|
|
return 0; |
484 |
|
|
break; |
485 |
|
|
} |
486 |
|
|
break; |
487 |
|
|
|
488 |
|
|
case G_BOXX: |
489 |
|
|
switch( the_type ){ |
490 |
|
|
|
491 |
|
|
case STRING: |
492 |
|
|
the_event->err_msg = |
493 |
|
|
strdup( "Global error. boxX is not a double or int.\n" ); |
494 |
|
|
return 0; |
495 |
|
|
break; |
496 |
|
|
|
497 |
|
|
case DOUBLE: |
498 |
|
|
box_x = the_event->evt.asmt.rhs.dval; |
499 |
|
|
have_box_x = 1; |
500 |
|
|
return 1; |
501 |
|
|
break; |
502 |
|
|
|
503 |
|
|
case INT: |
504 |
|
|
box_x = (double)the_event->evt.asmt.rhs.ival; |
505 |
|
|
have_box_x = 1; |
506 |
|
|
return 1; |
507 |
|
|
break; |
508 |
|
|
|
509 |
|
|
default: |
510 |
|
|
the_event->err_msg = |
511 |
|
|
strdup( "Global error. boxX unrecognized.\n" ); |
512 |
|
|
return 0; |
513 |
|
|
break; |
514 |
|
|
} |
515 |
|
|
break; |
516 |
|
|
|
517 |
|
|
case G_BOXY: |
518 |
|
|
switch( the_type ){ |
519 |
|
|
|
520 |
|
|
case STRING: |
521 |
|
|
the_event->err_msg = |
522 |
|
|
strdup( "Global error. boxY is not a double or int.\n" ); |
523 |
|
|
return 0; |
524 |
|
|
break; |
525 |
|
|
|
526 |
|
|
case DOUBLE: |
527 |
|
|
box_y = the_event->evt.asmt.rhs.dval; |
528 |
|
|
have_box_y = 1; |
529 |
|
|
return 1; |
530 |
|
|
break; |
531 |
|
|
|
532 |
|
|
case INT: |
533 |
|
|
box_y = (double)the_event->evt.asmt.rhs.ival; |
534 |
|
|
have_box_y = 1; |
535 |
|
|
return 1; |
536 |
|
|
break; |
537 |
|
|
|
538 |
|
|
default: |
539 |
|
|
the_event->err_msg = |
540 |
|
|
strdup( "Global error. boxY unrecognized.\n" ); |
541 |
|
|
return 0; |
542 |
|
|
break; |
543 |
|
|
} |
544 |
|
|
break; |
545 |
|
|
|
546 |
|
|
case G_BOXZ: |
547 |
|
|
switch( the_type ){ |
548 |
|
|
|
549 |
|
|
case STRING: |
550 |
|
|
the_event->err_msg = |
551 |
|
|
strdup( "Global error. boxZ is not a double or int.\n" ); |
552 |
|
|
return 0; |
553 |
|
|
break; |
554 |
|
|
|
555 |
|
|
case DOUBLE: |
556 |
|
|
box_z = the_event->evt.asmt.rhs.dval; |
557 |
|
|
have_box_z = 1; |
558 |
|
|
return 1; |
559 |
|
|
break; |
560 |
|
|
|
561 |
|
|
case INT: |
562 |
|
|
box_z = (double)the_event->evt.asmt.rhs.ival; |
563 |
|
|
have_box_z = 1; |
564 |
|
|
return 1; |
565 |
|
|
break; |
566 |
|
|
|
567 |
|
|
default: |
568 |
|
|
the_event->err_msg = |
569 |
|
|
strdup( "Global error. boxZ unrecognized.\n" ); |
570 |
|
|
return 0; |
571 |
|
|
break; |
572 |
|
|
} |
573 |
|
|
break; |
574 |
|
|
|
575 |
|
|
case G_SAMPLETIME: |
576 |
|
|
switch( the_type ){ |
577 |
|
|
|
578 |
|
|
case STRING: |
579 |
|
|
the_event->err_msg = |
580 |
|
|
strdup( "Global error. sampleTime is not a double or int.\n" ); |
581 |
|
|
return 0; |
582 |
|
|
break; |
583 |
|
|
|
584 |
|
|
case DOUBLE: |
585 |
|
|
sample_time = the_event->evt.asmt.rhs.dval; |
586 |
|
|
have_sample_time = 1; |
587 |
|
|
return 1; |
588 |
|
|
break; |
589 |
|
|
|
590 |
|
|
case INT: |
591 |
|
|
sample_time = (double)the_event->evt.asmt.rhs.ival; |
592 |
|
|
have_sample_time = 1; |
593 |
|
|
return 1; |
594 |
|
|
break; |
595 |
|
|
|
596 |
|
|
default: |
597 |
|
|
the_event->err_msg = |
598 |
|
|
strdup( "Global error. sampleTime unrecognized.\n" ); |
599 |
|
|
return 0; |
600 |
|
|
break; |
601 |
|
|
} |
602 |
|
|
break; |
603 |
|
|
|
604 |
|
|
case G_STATUSTIME: |
605 |
|
|
switch( the_type ){ |
606 |
|
|
|
607 |
|
|
case STRING: |
608 |
|
|
the_event->err_msg = |
609 |
|
|
strdup( "Global error. statusTime is not a double or int.\n" ); |
610 |
|
|
return 0; |
611 |
|
|
break; |
612 |
|
|
|
613 |
|
|
case DOUBLE: |
614 |
|
|
status_time = the_event->evt.asmt.rhs.dval; |
615 |
|
|
have_status_time = 1; |
616 |
|
|
return 1; |
617 |
|
|
break; |
618 |
|
|
|
619 |
|
|
case INT: |
620 |
|
|
status_time = (double)the_event->evt.asmt.rhs.ival; |
621 |
|
|
have_status_time = 1; |
622 |
|
|
return 1; |
623 |
|
|
break; |
624 |
|
|
|
625 |
|
|
default: |
626 |
|
|
the_event->err_msg = |
627 |
|
|
strdup( "Global error. statusTime unrecognized.\n" ); |
628 |
|
|
return 0; |
629 |
|
|
break; |
630 |
|
|
} |
631 |
|
|
break; |
632 |
|
|
|
633 |
|
|
case G_THERMALTIME: |
634 |
|
|
switch( the_type ){ |
635 |
|
|
|
636 |
|
|
case STRING: |
637 |
|
|
the_event->err_msg = |
638 |
|
|
strdup( "Global error. thermalTime is not a double or int.\n" ); |
639 |
|
|
return 0; |
640 |
|
|
break; |
641 |
|
|
|
642 |
|
|
case DOUBLE: |
643 |
|
|
thermal_time = the_event->evt.asmt.rhs.dval; |
644 |
|
|
have_thermal_time = 1; |
645 |
|
|
return 1; |
646 |
|
|
break; |
647 |
|
|
|
648 |
|
|
case INT: |
649 |
|
|
thermal_time = (double)the_event->evt.asmt.rhs.ival; |
650 |
|
|
have_thermal_time = 1; |
651 |
|
|
return 1; |
652 |
|
|
break; |
653 |
|
|
|
654 |
|
|
default: |
655 |
|
|
the_event->err_msg = |
656 |
|
|
strdup( "Global error. thermalTime unrecognized.\n" ); |
657 |
|
|
return 0; |
658 |
|
|
break; |
659 |
|
|
} |
660 |
|
|
break; |
661 |
|
|
|
662 |
gezelter |
394 |
case G_ECR: |
663 |
mmeineke |
377 |
switch( the_type ){ |
664 |
|
|
|
665 |
|
|
case STRING: |
666 |
|
|
the_event->err_msg = |
667 |
gezelter |
394 |
strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" ); |
668 |
mmeineke |
377 |
return 0; |
669 |
|
|
break; |
670 |
|
|
|
671 |
|
|
case DOUBLE: |
672 |
gezelter |
394 |
ecr = the_event->evt.asmt.rhs.dval; |
673 |
|
|
have_ecr = 1; |
674 |
mmeineke |
377 |
return 1; |
675 |
|
|
break; |
676 |
|
|
|
677 |
|
|
case INT: |
678 |
gezelter |
394 |
ecr = (double)the_event->evt.asmt.rhs.ival; |
679 |
|
|
have_ecr = 1; |
680 |
mmeineke |
377 |
return 1; |
681 |
|
|
break; |
682 |
|
|
|
683 |
|
|
default: |
684 |
|
|
the_event->err_msg = |
685 |
gezelter |
394 |
strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" ); |
686 |
mmeineke |
377 |
return 0; |
687 |
|
|
break; |
688 |
|
|
} |
689 |
|
|
break; |
690 |
gezelter |
394 |
|
691 |
|
|
case G_EST: |
692 |
|
|
switch( the_type ){ |
693 |
|
|
|
694 |
|
|
case STRING: |
695 |
|
|
the_event->err_msg = |
696 |
|
|
strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" ); |
697 |
|
|
return 0; |
698 |
|
|
break; |
699 |
|
|
|
700 |
|
|
case DOUBLE: |
701 |
|
|
est = the_event->evt.asmt.rhs.dval; |
702 |
|
|
have_est = 1; |
703 |
|
|
return 1; |
704 |
|
|
break; |
705 |
|
|
|
706 |
|
|
case INT: |
707 |
|
|
est = (double)the_event->evt.asmt.rhs.ival; |
708 |
|
|
have_est = 1; |
709 |
|
|
return 1; |
710 |
|
|
break; |
711 |
|
|
|
712 |
|
|
default: |
713 |
|
|
the_event->err_msg = |
714 |
|
|
strdup( "Global error. electrostaticSkinThickness unrecognized.\n" ); |
715 |
|
|
return 0; |
716 |
|
|
break; |
717 |
|
|
} |
718 |
|
|
break; |
719 |
mmeineke |
377 |
|
720 |
|
|
case G_DIELECTRIC: |
721 |
|
|
switch( the_type ){ |
722 |
|
|
|
723 |
|
|
case STRING: |
724 |
|
|
the_event->err_msg = |
725 |
|
|
strdup( "Global error. dielectric is not a double or int.\n" ); |
726 |
|
|
return 0; |
727 |
|
|
break; |
728 |
|
|
|
729 |
|
|
case DOUBLE: |
730 |
|
|
dielectric = the_event->evt.asmt.rhs.dval; |
731 |
|
|
have_dielectric = 1; |
732 |
|
|
return 1; |
733 |
|
|
break; |
734 |
|
|
|
735 |
|
|
case INT: |
736 |
|
|
dielectric = (double)the_event->evt.asmt.rhs.ival; |
737 |
|
|
have_dielectric = 1; |
738 |
|
|
return 1; |
739 |
|
|
break; |
740 |
|
|
|
741 |
|
|
default: |
742 |
|
|
the_event->err_msg = |
743 |
|
|
strdup( "Global error. dielectric unrecognized.\n" ); |
744 |
|
|
return 0; |
745 |
|
|
break; |
746 |
|
|
} |
747 |
|
|
break; |
748 |
|
|
|
749 |
|
|
case G_TEMPSET: |
750 |
|
|
if( the_type == STRING ){ |
751 |
|
|
|
752 |
gezelter |
465 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; |
753 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; |
754 |
mmeineke |
377 |
else{ |
755 |
|
|
the_event->err_msg = |
756 |
|
|
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
757 |
|
|
return 0; |
758 |
|
|
} |
759 |
|
|
have_tempSet = 1; |
760 |
|
|
return 1; |
761 |
|
|
} |
762 |
|
|
|
763 |
|
|
the_event->err_msg = |
764 |
|
|
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
765 |
|
|
return 0; |
766 |
|
|
break; |
767 |
|
|
|
768 |
|
|
case G_USEPBC: |
769 |
|
|
if( the_type == STRING ){ |
770 |
|
|
|
771 |
gezelter |
465 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; |
772 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
773 |
mmeineke |
377 |
else{ |
774 |
|
|
the_event->err_msg = |
775 |
gezelter |
394 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
776 |
mmeineke |
377 |
return 0; |
777 |
|
|
} |
778 |
|
|
return 1; |
779 |
|
|
} |
780 |
|
|
|
781 |
|
|
the_event->err_msg = |
782 |
gezelter |
394 |
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
783 |
mmeineke |
377 |
return 0; |
784 |
|
|
break; |
785 |
gezelter |
394 |
|
786 |
|
|
case G_USERF: |
787 |
|
|
if( the_type == STRING ){ |
788 |
|
|
|
789 |
gezelter |
465 |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
790 |
|
|
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
791 |
gezelter |
394 |
else{ |
792 |
|
|
the_event->err_msg = |
793 |
|
|
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
794 |
|
|
return 0; |
795 |
|
|
} |
796 |
|
|
return 1; |
797 |
|
|
} |
798 |
|
|
|
799 |
|
|
the_event->err_msg = |
800 |
|
|
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
801 |
|
|
return 0; |
802 |
|
|
break; |
803 |
|
|
|
804 |
gezelter |
465 |
case G_TARGETPRESSURE: |
805 |
|
|
switch( the_type ){ |
806 |
|
|
|
807 |
|
|
case STRING: |
808 |
|
|
the_event->err_msg = |
809 |
|
|
strdup( "Global error. targetPressure is not a double or int.\n" ); |
810 |
|
|
return 0; |
811 |
|
|
break; |
812 |
|
|
|
813 |
|
|
case DOUBLE: |
814 |
|
|
target_pressure = the_event->evt.asmt.rhs.dval; |
815 |
|
|
have_target_pressure = 1; |
816 |
|
|
return 1; |
817 |
|
|
break; |
818 |
|
|
|
819 |
|
|
case INT: |
820 |
|
|
target_pressure = (double)the_event->evt.asmt.rhs.ival; |
821 |
|
|
have_target_pressure = 1; |
822 |
|
|
return 1; |
823 |
|
|
break; |
824 |
|
|
|
825 |
|
|
default: |
826 |
|
|
the_event->err_msg = |
827 |
|
|
strdup( "Global error. targetPressure unrecognized.\n" ); |
828 |
|
|
return 0; |
829 |
|
|
break; |
830 |
|
|
} |
831 |
|
|
break; |
832 |
gezelter |
394 |
|
833 |
gezelter |
481 |
case G_TAUTHERMOSTAT: |
834 |
gezelter |
474 |
switch( the_type ){ |
835 |
|
|
|
836 |
|
|
case STRING: |
837 |
|
|
the_event->err_msg = |
838 |
gezelter |
481 |
strdup( "Global error. tauThermostat is not a double or int.\n" ); |
839 |
gezelter |
474 |
return 0; |
840 |
|
|
break; |
841 |
|
|
|
842 |
|
|
case DOUBLE: |
843 |
gezelter |
481 |
tau_thermostat = the_event->evt.asmt.rhs.dval; |
844 |
|
|
have_tau_thermostat = 1; |
845 |
gezelter |
474 |
return 1; |
846 |
|
|
break; |
847 |
|
|
|
848 |
|
|
case INT: |
849 |
gezelter |
481 |
tau_thermostat = (double)the_event->evt.asmt.rhs.ival; |
850 |
|
|
have_tau_thermostat = 1; |
851 |
gezelter |
474 |
return 1; |
852 |
|
|
break; |
853 |
|
|
|
854 |
|
|
default: |
855 |
|
|
the_event->err_msg = |
856 |
gezelter |
481 |
strdup( "Global error. tauThermostat unrecognized.\n" ); |
857 |
gezelter |
474 |
return 0; |
858 |
|
|
break; |
859 |
|
|
} |
860 |
|
|
break; |
861 |
|
|
|
862 |
gezelter |
481 |
case G_TAUBAROSTAT: |
863 |
|
|
switch( the_type ){ |
864 |
|
|
|
865 |
|
|
case STRING: |
866 |
|
|
the_event->err_msg = |
867 |
|
|
strdup( "Global error. tauBarostat is not a double or int.\n" ); |
868 |
|
|
return 0; |
869 |
|
|
break; |
870 |
|
|
|
871 |
|
|
case DOUBLE: |
872 |
|
|
tau_barostat = the_event->evt.asmt.rhs.dval; |
873 |
|
|
have_tau_barostat = 1; |
874 |
|
|
return 1; |
875 |
|
|
break; |
876 |
|
|
|
877 |
|
|
case INT: |
878 |
|
|
tau_barostat = (double)the_event->evt.asmt.rhs.ival; |
879 |
|
|
have_tau_barostat = 1; |
880 |
|
|
return 1; |
881 |
|
|
break; |
882 |
|
|
|
883 |
|
|
default: |
884 |
|
|
the_event->err_msg = |
885 |
|
|
strdup( "Global error. tauBarostat unrecognized.\n" ); |
886 |
|
|
return 0; |
887 |
|
|
break; |
888 |
|
|
} |
889 |
|
|
break; |
890 |
tim |
659 |
|
891 |
|
|
case G_ZCONSTIME: |
892 |
|
|
switch( the_type ){ |
893 |
|
|
|
894 |
|
|
case STRING: |
895 |
|
|
the_event->err_msg = |
896 |
|
|
strdup( "Global error. zcons_time is not a double or int.\n" ); |
897 |
|
|
return 0; |
898 |
|
|
break; |
899 |
|
|
|
900 |
|
|
case DOUBLE: |
901 |
|
|
zcons_time = the_event->evt.asmt.rhs.dval; |
902 |
|
|
return 1; |
903 |
|
|
break; |
904 |
|
|
|
905 |
|
|
case INT: |
906 |
|
|
zcons_time = (double)the_event->evt.asmt.rhs.ival; |
907 |
|
|
have_zcons_time = 1; |
908 |
|
|
return 1; |
909 |
|
|
break; |
910 |
|
|
|
911 |
|
|
default: |
912 |
|
|
the_event->err_msg = |
913 |
|
|
strdup( "Global error. zcons_time unrecognized.\n" ); |
914 |
|
|
return 0; |
915 |
|
|
break; |
916 |
|
|
} |
917 |
|
|
break; |
918 |
|
|
|
919 |
|
|
case G_ZCONSMOLINDEX: |
920 |
|
|
switch( the_type ){ |
921 |
|
|
|
922 |
|
|
case STRING: |
923 |
|
|
the_event->err_msg = |
924 |
|
|
strdup( "Global error. zconsMolIndex is not a int.\n" ); |
925 |
|
|
return 0; |
926 |
|
|
break; |
927 |
|
|
|
928 |
|
|
case INT: |
929 |
|
|
zconsMolIndex.push_back(the_event->evt.asmt.rhs.ival); |
930 |
|
|
have_index_of_all_zcons_mols = 1; |
931 |
|
|
return 1; |
932 |
|
|
break; |
933 |
|
|
|
934 |
|
|
default: |
935 |
|
|
the_event->err_msg = |
936 |
|
|
strdup( "Global error. zconsMolIndex unrecognized.\n" ); |
937 |
|
|
return 0; |
938 |
|
|
break; |
939 |
|
|
} |
940 |
|
|
break; |
941 |
gezelter |
481 |
|
942 |
mmeineke |
655 |
// add more token cases here. |
943 |
|
|
|
944 |
mmeineke |
377 |
} |
945 |
|
|
} |
946 |
|
|
|
947 |
|
|
switch( the_type ){ |
948 |
|
|
|
949 |
|
|
case STRING: |
950 |
|
|
sprintf( err, |
951 |
|
|
"Global error. Unrecognized assignment:\n" |
952 |
|
|
"\t-> %s = %s\n", |
953 |
|
|
lhs, the_event->evt.asmt.rhs.sval ); |
954 |
|
|
break; |
955 |
|
|
|
956 |
|
|
case DOUBLE: |
957 |
|
|
sprintf( err, |
958 |
|
|
"Global error. Unrecognized assignment:\n" |
959 |
|
|
"\t-> %s = %lf\n", |
960 |
|
|
lhs, the_event->evt.asmt.rhs.dval ); |
961 |
|
|
break; |
962 |
|
|
|
963 |
|
|
case INT: |
964 |
|
|
sprintf( err, |
965 |
|
|
"Global error. Unrecognized assignment:\n" |
966 |
|
|
"\t-> %s = %d\n", |
967 |
|
|
lhs, the_event->evt.asmt.rhs.ival ); |
968 |
|
|
break; |
969 |
|
|
|
970 |
|
|
default: |
971 |
|
|
sprintf( err, |
972 |
|
|
"Global error. Unrecognized assignment:\n" |
973 |
|
|
"\t-> %s = ?\n", |
974 |
|
|
lhs ); |
975 |
|
|
break; |
976 |
|
|
} |
977 |
|
|
|
978 |
|
|
the_event->err_msg = strdup( err ); |
979 |
|
|
return 0; |
980 |
|
|
} |
981 |
|
|
|
982 |
|
|
char* Globals::checkMe( void ){ |
983 |
|
|
|
984 |
|
|
char err[300]; |
985 |
|
|
short int have_err = 0; |
986 |
|
|
|
987 |
|
|
strcpy( err, "Global error. The following are required:\n" ); |
988 |
|
|
|
989 |
|
|
if( !have_force_field ){ |
990 |
|
|
strcat( err, "\t->forceField\n" ); |
991 |
|
|
have_err= 1; |
992 |
|
|
} |
993 |
|
|
|
994 |
|
|
if( !have_n_components ){ |
995 |
|
|
strcat( err, "\t->nComponents\n" ); |
996 |
|
|
have_err= 1; |
997 |
|
|
} |
998 |
|
|
|
999 |
|
|
if( !have_target_temp ){ |
1000 |
|
|
strcat( err, "\t->targetTemp\n" ); |
1001 |
|
|
have_err= 1; |
1002 |
|
|
} |
1003 |
|
|
|
1004 |
|
|
if( !have_ensemble ){ |
1005 |
|
|
strcat( err, "\t->ensemble\n" ); |
1006 |
|
|
have_err= 1; |
1007 |
|
|
} |
1008 |
|
|
|
1009 |
|
|
if( !have_dt ){ |
1010 |
|
|
strcat( err, "\t->dt\n" ); |
1011 |
|
|
have_err= 1; |
1012 |
|
|
} |
1013 |
|
|
|
1014 |
|
|
if( !have_run_time ){ |
1015 |
|
|
strcat( err, "\t->runTime\n" ); |
1016 |
|
|
have_err= 1; |
1017 |
|
|
} |
1018 |
|
|
|
1019 |
|
|
if( have_err ) return strdup( err ); |
1020 |
|
|
|
1021 |
|
|
return NULL; |
1022 |
|
|
} |
1023 |
|
|
|
1024 |
|
|
int Globals::globalEnd( event* the_event ){ |
1025 |
|
|
|
1026 |
|
|
the_event->err_msg = checkMe(); |
1027 |
|
|
if( the_event->err_msg != NULL ) return 0; |
1028 |
|
|
|
1029 |
|
|
return 1; |
1030 |
|
|
} |
1031 |
|
|
|
1032 |
|
|
int Globals::hash( char* text ){ |
1033 |
|
|
|
1034 |
|
|
register unsigned short int i = 0; // loop counter |
1035 |
|
|
int key = 0; // the hash key |
1036 |
|
|
|
1037 |
|
|
while( text[i] != '\0' ){ |
1038 |
|
|
|
1039 |
|
|
key = ( ( key << hash_shift ) + text[i] ) % hash_size; |
1040 |
|
|
|
1041 |
|
|
i++; |
1042 |
|
|
} |
1043 |
|
|
|
1044 |
|
|
if( key < 0 ){ |
1045 |
|
|
|
1046 |
|
|
// if the key is less than zero, we've had an overflow error |
1047 |
|
|
|
1048 |
|
|
sprintf( painCave.errMsg, |
1049 |
|
|
"There has been an overflow error in the Globals' hash key."); |
1050 |
|
|
painCave.isFatal = 1; |
1051 |
|
|
simError(); |
1052 |
|
|
#ifdef IS_MPI |
1053 |
|
|
if( painCave.isEventLoop ){ |
1054 |
|
|
if( worldRank == 0 ) mpiInterfaceExit(); |
1055 |
|
|
} |
1056 |
|
|
#endif //is_mpi |
1057 |
|
|
} |
1058 |
|
|
|
1059 |
|
|
return key; |
1060 |
|
|
} |
1061 |
|
|
|
1062 |
|
|
void Globals::addHash( char* text, int token ){ |
1063 |
|
|
|
1064 |
|
|
int key; |
1065 |
|
|
LinkedCommand* the_element; |
1066 |
|
|
|
1067 |
|
|
the_element = new LinkedCommand; |
1068 |
|
|
the_element->setValues( text, token ); |
1069 |
|
|
|
1070 |
|
|
key = hash( text ); |
1071 |
|
|
the_element->setNext( command_table[key] ); |
1072 |
|
|
command_table[key] = the_element; |
1073 |
|
|
} |