--- trunk/src/io/Globals.cpp 2005/05/20 16:01:38 539 +++ trunk/src/io/Globals.cpp 2005/10/17 00:51:16 673 @@ -42,6 +42,7 @@ #include #include #include +#include #include "io/Globals.hpp" #include "utils/simError.h" @@ -49,212 +50,135 @@ #include "io/mpiBASS.h" #endif // is_mpi -/* - * The following section lists all of the defined tokens for the - * global assignment statements. All are prefixed with a G_ to avoid - * stepping on any previously defined enumerations. - * - * NOTE: tokens start at 1, 0 is a resrved token number - */ +#include "io/ParamConstraint.hpp" -//required parameters -#define G_FORCEFIELD 1 -#define G_NCOMPONENTS 2 -#define G_TARGETTEMP 3 -#define G_ENSEMBLE 4 -#define G_DT 5 -#define G_RUNTIME 6 +#define DefineParameter(NAME,KEYWORD) \ + NAME.setKeyword(KEYWORD); \ + parameters_.insert(std::make_pair(std::string(KEYWORD), &NAME)); -//optional parameters -#define G_INITIALCONFIG 7 -#define G_FINALCONFIG 8 -#define G_NMOL 9 -#define G_DENSITY 10 -#define G_BOX 11 -#define G_BOXX 12 -#define G_BOXY 13 -#define G_BOXZ 14 -#define G_SAMPLETIME 15 -#define G_STATUSTIME 16 -#define G_RCUT 17 -#define G_RSW 18 -#define G_DIELECTRIC 19 -#define G_TEMPSET 20 -#define G_THERMALTIME 21 -#define G_USEPBC 22 -#define G_MIXINGRULE 23 -#define G_USERF 24 -#define G_TARGETPRESSURE 25 -#define G_TAUTHERMOSTAT 26 -#define G_TAUBAROSTAT 27 -#define G_ZCONSTIME 28 -#define G_NZCONSTRAINTS 29 -#define G_ZCONSTOL 30 -#define G_ZCONSFORCEPOLICY 31 -#define G_SEED 32 -#define G_RESETTIME 33 -#define G_USEINITTIME 34 -#define G_USEINIT_XS_STATE 35 -#define G_ORTHOBOXTOLERANCE 36 -#define G_MINIMIZER 37 -#define G_MIN_MAXITER 38 -#define G_MIN_WRITEFRQ 39 -#define G_MIN_STEPSIZE 40 -#define G_MIN_FTOL 41 -#define G_MIN_GTOL 42 -#define G_MIN_LSTOL 43 -#define G_MIN_LSMAXITER 44 -#define G_ZCONSGAP 45 -#define G_ZCONSFIXTIME 46 -#define G_ZCONSUSINGSMD 47 -#define G_USE_SOLID_THERM_INT 48 -#define G_USE_LIQUID_THERM_INT 49 -#define G_THERM_INT_LAMBDA 50 -#define G_THERM_INT_K 51 -#define G_FORCEFIELD_VARIANT 52 -#define G_FORCEFIELD_FILENAME 53 -#define G_THERM_INT_DIST_SPRING 54 -#define G_THERM_INT_THETA_SPRING 55 -#define G_THERM_INT_OMEGA_SPRING 56 -#define G_SURFACETENSION 57 +#define DefineOptionalParameter(NAME,KEYWORD) \ + NAME.setKeyword(KEYWORD); NAME.setOptional(true); \ + parameters_.insert(std::make_pair(std::string(KEYWORD), &NAME)); -Globals::Globals(){ - initalize(); -} +#define DefineOptionalParameterWithDefaultValue(NAME,KEYWORD, DEFAULTVALUE) \ + NAME.setKeyword(KEYWORD); NAME.setOptional(true); NAME.setDefaultValue(DEFAULTVALUE); \ + parameters_.insert(std::make_pair(std::string(KEYWORD), &NAME)); -Globals::~Globals(){ - int i; - if( components != NULL ){ - for( i=0; ievt.asmt.asmt_type; + char* lhs = the_event->evt.asmt.lhs; + std::string keyword(lhs); - strcpy( mixingRule,"standard"); //default mixing rules to standard. - usePBC = 1; //default periodic boundry conditions to on - useRF = 0; - useInitTime = 0; // default to pull init time from the init file - useInitXSstate = 0; // default to pull the extended state from the init file - orthoBoxTolerance = 1E-6; - useSolidThermInt = 0; // default solid-state thermodynamic integration to off - useLiquidThermInt = 0; // default liquid thermodynamic integration to off + bool result = false; - have_force_field = 0; - have_n_components = 0; - have_target_temp = 0; - have_ensemble = 0; - have_dt = 0; - have_run_time = 0; + ParamMap::iterator i =parameters_.find(keyword); + if (i != parameters_.end()) { + if( the_type == STRING ){ + result = i->second->setData(std::string(the_event->evt.asmt.rhs.sval)); + if (!result ) { + sprintf(the_event->err_msg, "Error in parsing %s: expect %s, but get %s.\n", keyword.c_str(), i->second->getParamType(), the_event->evt.asmt.rhs.sval); + } + } else if( the_type == DOUBLE ){ + result = i->second->setData(the_event->evt.asmt.rhs.dval); + if (!result ) + sprintf(the_event->err_msg, "Error in parsing %s: expect %s, but get %f.\n", keyword.c_str(), i->second->getParamType(), the_event->evt.asmt.rhs.dval ); + } + else if (the_type == INT ){ + result = i->second->setData(the_event->evt.asmt.rhs.ival); + if (!result ) + sprintf(the_event->err_msg, "Error in parsing %s: expect %s, but get %d.\n", keyword.c_str(), i->second->getParamType(), the_event->evt.asmt.rhs.ival ); + + } else { + sprintf(the_event->err_msg, "%s is an unrecognized keyword\n", keyword.c_str() ); + } + } + + if (keyword == "nComponents" && getNComponents() > 0) { + components = new Component*[getNComponents()]; + }else if (keyword == "nZconstraints" && getNZconstraints() > 0) { + zConstraints = new ZconStamp*[getNZconstraints()]; + } - have_initial_config = 0; - have_final_config = 0; - have_n_mol = 0; - have_density = 0; - have_box = 0; - have_box_x = 0; - have_box_y = 0; - have_box_y = 0; - have_box_z = 0; - have_sample_time = 0; - have_status_time = 0; - have_reset_time = 0; - have_thermal_time = 0; - have_rcut = 0; - have_rsw = 0; - have_dielectric = 0; - have_tempSet = 0; - have_target_pressure =0; - have_q_mass = 0; - have_tau_thermostat = 0; - have_tau_barostat = 0; - have_zcons_time = 0; - have_n_zConstraints = 0; - have_zConstraints = 0; - have_zcons_tol = 0; - have_zcons_gap = 0; - have_zcons_fixtime = 0; - have_zcons_using_smd = 0; - have_seed = 0; - have_minimizer = 0; - have_minimizer_maxiteration = 0; - have_minimizer_writefrq = 0; - have_minimizer_stepsize = 0; - have_minimizer_ftol = 0; - have_minimizer_gtol = 0; - have_minimizer_ls_tol = 0; - have_minimizer_ls_maxiteration = 0; - have_thermodynamic_integration_lambda = 0; - have_thermodynamic_integration_k = 0; - have_forcefield_variant = 0; - have_forcefield_filename = 0; - have_dist_spring_constant = 0; - have_theta_spring_constant = 0; - have_omega_spring_constant = 0; - have_surface_tension = 0; + return result; } int Globals::newComponent( event* the_event ){ @@ -263,10 +187,10 @@ int Globals::newComponent( event* the_event ){ int index = the_event->evt.blk_index; char err[200]; - if( have_n_components && index < n_components ) + if( haveNComponents() && index < getNComponents() ) components[index] = current_component; else{ - if( have_n_components ){ + if( haveNComponents() ){ sprintf( err, "meta-data parsing error: %d out of nComponents range", index ); the_event->err_msg = strdup( err ); @@ -330,12 +254,10 @@ int Globals::newZconstraint( event* the_event ){ char err[200]; current_zConstraint = new ZconStamp( index ); - have_zConstraints = 1; - - if( have_n_zConstraints && index < n_zConstraints ) + if( haveNZconstraints() && index < getNZconstraints() ) zConstraints[index] = current_zConstraint; else{ - if( have_n_zConstraints ){ + if( haveNZconstraints() ){ sprintf( err, "meta-data parsing error: %d out of nZconstraints range", index ); the_event->err_msg = strdup( err ); @@ -348,7 +270,7 @@ int Globals::newZconstraint( event* the_event ){ return 0; } } - + return 1; } @@ -393,1567 +315,87 @@ int Globals::zConstraintEnd( event* the_event ){ return 1; } -int Globals::globalAssign( event* the_event ){ - - int key; - int token; - interface_assign_type the_type = the_event->evt.asmt.asmt_type; - char* lhs = the_event->evt.asmt.lhs; - char err[300]; - - token = 0; +char* Globals::checkMe( void ){ - CommandMapType::iterator iter; - std::string keyword(lhs); - iter = command_table.find(keyword); - if (iter != command_table.end()) { - token = iter->second; - } - - if( token ){ - - switch( token ){ - - case G_FORCEFIELD: - if( the_type == STRING ){ - strcpy( force_field, the_event->evt.asmt.rhs.sval ); - have_force_field = 1; - return 1; - } - - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tforceField was not a string assignment.\n" ); - return 0; - break; - - case G_NCOMPONENTS: - if( the_type == STRING ){ - the_event->err_msg = - strdup("Error in parsing meta-data file!\n\tnComponents is not a double or an int.\n" ); - return 0; - } - - else if( the_type == DOUBLE ){ - n_components = (int)the_event->evt.asmt.rhs.dval; - components = new Component*[n_components]; - have_n_components = 1; - return 1; - } - - else{ - n_components = the_event->evt.asmt.rhs.ival; - components = new Component*[n_components]; - have_n_components = 1; - return 1; - } - break; - case G_NZCONSTRAINTS: - if( the_type == STRING ){ - the_event->err_msg = - strdup("Error in parsing meta-data file!\n\tnZconstraints is not a double or an int.\n" ); - return 0; - } - - else if( the_type == DOUBLE ){ - n_zConstraints = (int)the_event->evt.asmt.rhs.dval; - zConstraints = new ZconStamp*[n_zConstraints]; - have_n_zConstraints = 1; - return 1; - } - - else{ - n_zConstraints = the_event->evt.asmt.rhs.ival; - zConstraints = new ZconStamp*[n_zConstraints]; - have_n_zConstraints = 1; - return 1; - } - break; - - case G_TARGETTEMP: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\ttargetTemp is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - target_temp = the_event->evt.asmt.rhs.dval; - have_target_temp = 1; - return 1; - break; - - case INT: - target_temp = (double)the_event->evt.asmt.rhs.ival; - have_target_temp = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\ttargetTemp unrecognized.\n" ); - return 0; - break; - } - break; - - case G_ORTHOBOXTOLERANCE: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\torthoBoxTolerance is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - orthoBoxTolerance = the_event->evt.asmt.rhs.dval; - have_target_temp = 1; - return 1; - break; - - case INT: - orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival; - have_target_temp = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Global error.orthoBoxTolerance unrecognized.\n" ); - return 0; - break; - } - break; - - case G_ENSEMBLE: - if( the_type == STRING ){ - strcpy( ensemble, the_event->evt.asmt.rhs.sval ); - have_ensemble = 1; - return 1; - } - - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tensemble was not assigned to a string\n" ); - return 0; - break; - - case G_MIXINGRULE: - if( the_type == STRING ){ - strcpy( mixingRule, the_event->evt.asmt.rhs.sval ); - return 1; - } - - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tmixing rule was not assigned to a string\n" ); - return 0; - break; - - case G_DT: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tdt is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - dt = the_event->evt.asmt.rhs.dval; - have_dt = 1; - return 1; - break; - - case INT: - dt = (double)the_event->evt.asmt.rhs.ival; - have_dt = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tdt unrecognized.\n" ); - return 0; - break; - } - break; - - case G_RUNTIME: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\trunTime is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - run_time = the_event->evt.asmt.rhs.dval; - have_run_time = 1; - return 1; - break; - - case INT: - run_time = (double)the_event->evt.asmt.rhs.ival; - have_run_time = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\trunTime unrecognized.\n" ); - return 0; - break; - } - break; - - case G_INITIALCONFIG: - if( the_type == STRING ){ - strcpy( initial_config, the_event->evt.asmt.rhs.sval ); - have_initial_config = 1; - return 1; - } - - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tinitialConfig was not a string assignment.\n" ); - return 0; - break; - - case G_FINALCONFIG: - if( the_type == STRING ){ - strcpy( final_config, the_event->evt.asmt.rhs.sval ); - have_final_config = 1; - return 1; - } - - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tfinalConfig was not a string assignment.\n" ); - return 0; - break; - - case G_NMOL: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tnMol is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - n_mol = (int)the_event->evt.asmt.rhs.dval; - have_n_mol = 1; - return 1; - break; - - case INT: - n_mol = the_event->evt.asmt.rhs.ival; - have_n_mol = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tnMol unrecognized.\n" ); - return 0; - break; - } - break; - - case G_DENSITY: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tdensity is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - density = the_event->evt.asmt.rhs.dval; - have_density = 1; - return 1; - break; - - case INT: - density = (double)the_event->evt.asmt.rhs.ival; - have_density = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tdensity unrecognized.\n" ); - return 0; - break; - } - break; - - case G_BOX: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tbox is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - box = the_event->evt.asmt.rhs.dval; - have_box = 1; - return 1; - break; - - case INT: - box = (double)the_event->evt.asmt.rhs.ival; - have_box = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tbox unrecognized.\n" ); - return 0; - break; - } - break; - - case G_BOXX: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tboxX is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - box_x = the_event->evt.asmt.rhs.dval; - have_box_x = 1; - return 1; - break; - - case INT: - box_x = (double)the_event->evt.asmt.rhs.ival; - have_box_x = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tboxX unrecognized.\n" ); - return 0; - break; - } - break; - - case G_BOXY: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tboxY is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - box_y = the_event->evt.asmt.rhs.dval; - have_box_y = 1; - return 1; - break; - - case INT: - box_y = (double)the_event->evt.asmt.rhs.ival; - have_box_y = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tboxY unrecognized.\n" ); - return 0; - break; - } - break; - - case G_BOXZ: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tboxZ is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - box_z = the_event->evt.asmt.rhs.dval; - have_box_z = 1; - return 1; - break; - - case INT: - box_z = (double)the_event->evt.asmt.rhs.ival; - have_box_z = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tboxZ unrecognized.\n" ); - return 0; - break; - } - break; - - case G_SAMPLETIME: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tsampleTime is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - sample_time = the_event->evt.asmt.rhs.dval; - have_sample_time = 1; - return 1; - break; - - case INT: - sample_time = (double)the_event->evt.asmt.rhs.ival; - have_sample_time = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tsampleTime unrecognized.\n" ); - return 0; - break; - } - break; - - case G_STATUSTIME: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tstatusTime is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - status_time = the_event->evt.asmt.rhs.dval; - have_status_time = 1; - return 1; - break; - - case INT: - status_time = (double)the_event->evt.asmt.rhs.ival; - have_status_time = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tstatusTime unrecognized.\n" ); - return 0; - break; - } - break; + std::string err("The following required keywords are missing:\n"); + short int have_err = 0; - case G_RESETTIME: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tresetTime is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - resetTime = the_event->evt.asmt.rhs.dval; - have_reset_time = 1; - return 1; - break; - - case INT: - resetTime = (double)the_event->evt.asmt.rhs.ival; - have_reset_time = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tresetTime unrecognized.\n" ); - return 0; - break; - } - break; - - case G_THERMALTIME: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tthermalTime is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - thermal_time = the_event->evt.asmt.rhs.dval; - have_thermal_time = 1; - return 1; - break; - - case INT: - thermal_time = (double)the_event->evt.asmt.rhs.ival; - have_thermal_time = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tthermalTime unrecognized.\n" ); - return 0; - break; - } - break; - - case G_RCUT: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tcutoffRadius is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - rcut = the_event->evt.asmt.rhs.dval; - have_rcut = 1; - return 1; - break; - - case INT: - rcut = (double)the_event->evt.asmt.rhs.ival; - have_rcut = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tcutoffRadius unrecognized.\n" ); - return 0; - break; - } - break; - - case G_RSW: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tswitchingRadius is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - rsw = the_event->evt.asmt.rhs.dval; - have_rsw = 1; - return 1; - break; - - case INT: - rsw = (double)the_event->evt.asmt.rhs.ival; - have_rsw = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tswitchingRadius unrecognized.\n" ); - return 0; - break; - } - break; - - case G_DIELECTRIC: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tdielectric is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - dielectric = the_event->evt.asmt.rhs.dval; - have_dielectric = 1; - return 1; - break; - - case INT: - dielectric = (double)the_event->evt.asmt.rhs.ival; - have_dielectric = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tdielectric unrecognized.\n" ); - return 0; - break; - } - break; - - case G_TEMPSET: - if( the_type == STRING ){ - - if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; - else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; - else{ - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" ); - return 0; - } - have_tempSet = 1; - return 1; - } - - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" ); - return 0; - break; - - case G_USEINITTIME: - if( the_type == STRING ){ - - if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1; - else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0; - else{ - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" ); - return 0; - } - return 1; - } - - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" ); - return 0; - break; - - case G_USEINIT_XS_STATE: - if( the_type == STRING ){ - - if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) - useInitXSstate = 1; - else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) - useInitXSstate = 0; - else{ - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" ); - return 0; - } - return 1; - } - - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" ); - return 0; - break; - - case G_USEPBC: - if( the_type == STRING ){ - - if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; - else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; - else{ - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); - return 0; - } - return 1; - } - - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); - return 0; - break; - - case G_USERF: - if( the_type == STRING ){ - - if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; - else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; - else{ - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" ); - return 0; - } - return 1; - } - - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" ); - return 0; - break; - - case G_TARGETPRESSURE: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\ttargetPressure is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - target_pressure = the_event->evt.asmt.rhs.dval; - have_target_pressure = 1; - return 1; - break; - - case INT: - target_pressure = (double)the_event->evt.asmt.rhs.ival; - have_target_pressure = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\ttargetPressure unrecognized.\n" ); - return 0; - break; - } - break; - - case G_TAUTHERMOSTAT: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\ttauThermostat is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - tau_thermostat = the_event->evt.asmt.rhs.dval; - have_tau_thermostat = 1; - return 1; - break; - - case INT: - tau_thermostat = (double)the_event->evt.asmt.rhs.ival; - have_tau_thermostat = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\ttauThermostat unrecognized.\n" ); - return 0; - break; - } - break; - - case G_TAUBAROSTAT: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\ttauBarostat is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - tau_barostat = the_event->evt.asmt.rhs.dval; - have_tau_barostat = 1; - return 1; - break; - - case INT: - tau_barostat = (double)the_event->evt.asmt.rhs.ival; - have_tau_barostat = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\ttauBarostat unrecognized.\n" ); - return 0; - break; - } - break; - - case G_ZCONSTIME: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tzcons_time is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - zcons_time = the_event->evt.asmt.rhs.dval; - have_zcons_time = 1; - return 1; - break; - - case INT: - zcons_time = (double)the_event->evt.asmt.rhs.ival; - have_zcons_time = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tzcons_time unrecognized.\n" ); - return 0; - break; - } - break; - - case G_ZCONSTOL: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tzcons_tol is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - zcons_tol = the_event->evt.asmt.rhs.dval; - have_zcons_tol = 1; - return 1; - break; - - case INT: - zcons_tol = (double)the_event->evt.asmt.rhs.ival; - have_zcons_tol = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tzcons_ol unrecognized.\n" ); - return 0; - break; - } - break; - - case G_ZCONSFORCEPOLICY: - switch( the_type ){ - - case STRING: - strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval); - - for(int i = 0; zconsForcePolicy[i] != '\0'; i++) - { - zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); - } - have_zcons_force_policy = 1; - return 1; - break; - - case DOUBLE: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" ); - return 0; - break; - - case INT: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" ); - return 0; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy unrecognized.\n" ); - return 0; - break; - } - break; - - case G_ZCONSGAP: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tzcons_gap is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - zcons_gap = the_event->evt.asmt.rhs.dval; - have_zcons_gap= 1; - return 1; - break; - - case INT: - zcons_gap= (double)the_event->evt.asmt.rhs.ival; - have_zcons_gap= 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tzcons_gap unrecognized.\n" ); - return 0; - break; - } - break; - - case G_ZCONSFIXTIME: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not a double or int.\n" ); - return 0; - break; - - case DOUBLE: - zcons_fixtime= the_event->evt.asmt.rhs.dval; - have_zcons_fixtime= 1; - return 1; - break; - - case INT: - zcons_fixtime= (double)the_event->evt.asmt.rhs.ival; - have_zcons_fixtime= 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tzcons_fixtime unrecognized.\n" ); - return 0; - break; - } - break; - - case G_ZCONSUSINGSMD: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an int.\n" ); - return 0; - break; - - case DOUBLE: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an int.\n" ); - return 0; - break; - - case INT: - zcons_using_smd= the_event->evt.asmt.rhs.ival; - have_zcons_using_smd= 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tzcons_usingsmd unrecognized.\n" ); - return 0; - break; - } - break; - - case G_MINIMIZER: - switch( the_type ){ - - case STRING: - strcpy(minimizer_name, the_event->evt.asmt.rhs.sval); - - for(int i = 0; zconsForcePolicy[i] != '\0'; i++){ - zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); - } - have_minimizer= 1; - return 1; - break; - - case DOUBLE: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" ); - return 0; - break; - - case INT: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" ); - return 0; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_name unrecognized.\n" ); - return 0; - break; - } - break; - - case G_MIN_MAXITER: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration is not a double or int.\n" ); - return 1; - break; - - case DOUBLE: - minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval; - have_minimizer_maxiteration = 1; - return 1; - break; - - case INT: - minimizer_maxiteration = the_event->evt.asmt.rhs.ival; - have_minimizer_maxiteration = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration unrecognized.\n" ); - return 0; - break; - } - break; - - case G_MIN_WRITEFRQ: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" ); - return 1; - break; - - case DOUBLE: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" ); - return 1; - break; - - case INT: - minimizer_writefrq= the_event->evt.asmt.rhs.ival; - have_minimizer_writefrq = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq unrecognized.\n" ); - return 0; - break; - } - break; - - case G_MIN_STEPSIZE: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq is not a double or int.\n" ); - return 1; - break; - - case DOUBLE: - minimizer_stepsize= the_event->evt.asmt.rhs.dval; - have_minimizer_stepsize = 1; - return 1; - break; - - case INT: - minimizer_stepsize= the_event->evt.asmt.rhs.ival; - have_minimizer_stepsize = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq unrecognized.\n" ); - return 0; - break; - } - break; - - case G_MIN_FTOL: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_ftol is not a double or int.\n" ); - return 1; - break; - - case DOUBLE: - minimizer_ftol= the_event->evt.asmt.rhs.dval; - have_minimizer_ftol = 1; - return 1; - break; - - case INT: - minimizer_ftol= the_event->evt.asmt.rhs.ival; - have_minimizer_ftol = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_ftol unrecognized.\n" ); - return 0; - break; - } - break; - - case G_MIN_GTOL: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_gtol is not a double or int.\n" ); - return 1; - break; - - case DOUBLE: - minimizer_gtol= the_event->evt.asmt.rhs.dval; - have_minimizer_gtol = 1; - return 1; - break; - - case INT: - minimizer_gtol= the_event->evt.asmt.rhs.ival; - have_minimizer_gtol = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_gtol unrecognized.\n" ); - return 0; - break; - } - break; - - case G_MIN_LSMAXITER: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" ); - return 1; - break; - - case DOUBLE: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" ); - return 1; - break; - - case INT: - minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival; - have_minimizer_ls_maxiteration = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration unrecognized.\n" ); - return 0; - break; - } - break; - - case G_MIN_LSTOL: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol is not a double or int.\n" ); - return 1; - break; - - case DOUBLE: - minimizer_ls_tol= the_event->evt.asmt.rhs.dval; - have_minimizer_ls_tol = 1; - return 1; - break; - - case INT: - minimizer_ls_tol= the_event->evt.asmt.rhs.ival; - have_minimizer_ls_tol = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol unrecognized.\n" ); - return 0; - break; - } - break; - - // add more token cases here. - case G_SEED: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" ); - return 0; - return 0; - break; - - case DOUBLE: - have_seed = 1; - seed = (int)the_event->evt.asmt.rhs.dval; - return 1; - break; - - case INT: - have_seed = 1; - seed = the_event->evt.asmt.rhs.ival ; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tseed unrecognized.\n" ); - return 0; - break; - } - break; - - case G_USE_SOLID_THERM_INT: - if( the_type == STRING ){ - - if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1; - else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0; - else{ - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" ); - return 0; - } - return 1; - } - - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" ); - return 0; - break; - - case G_USE_LIQUID_THERM_INT: - if( the_type == STRING ){ - - if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1; - else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0; - else{ - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" ); - return 0; - } - return 1; - } - - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" ); - return 0; - break; - - case G_THERM_INT_LAMBDA: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda is not a double or int.\n" ); - return 1; - break; - - case DOUBLE: - thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval; - have_thermodynamic_integration_lambda = 1; - return 1; - break; - - case INT: - thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval; - have_thermodynamic_integration_lambda = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda unrecognized.\n" ); - return 0; - break; - } - break; - - case G_THERM_INT_K: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK is not a double or int.\n" ); - return 1; - break; - - case DOUBLE: - thermodynamic_integration_k = the_event->evt.asmt.rhs.dval; - have_thermodynamic_integration_k = 1; - return 1; - break; - - case INT: - thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval; - have_thermodynamic_integration_k = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK unrecognized.\n" ); - return 0; - break; - } - break; - - case G_FORCEFIELD_VARIANT: - if( the_type == STRING ){ - strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval ); - have_forcefield_variant = 1; - return 1; - } - - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tforceFieldVariant was not a string assignment.\n" ); - return 0; - break; - // add more token cases here. - - case G_FORCEFIELD_FILENAME: - if( the_type == STRING ){ - strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval ); - have_forcefield_filename = 1; - return 1; - } - - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" ); - return 0; - break; - - case G_THERM_INT_DIST_SPRING: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" ); - return 1; - break; - - case DOUBLE: - therm_int_dist_spring = the_event->evt.asmt.rhs.dval; - have_dist_spring_constant = 1; - return 1; - break; - - case INT: - therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval; - have_dist_spring_constant = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" ); - return 0; - break; - } - break; - - case G_THERM_INT_THETA_SPRING: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" ); - return 1; - break; - - case DOUBLE: - therm_int_theta_spring = the_event->evt.asmt.rhs.dval; - have_theta_spring_constant = 1; - return 1; - break; - - case INT: - therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval; - have_theta_spring_constant = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" ); - return 0; - break; - } - break; - - case G_THERM_INT_OMEGA_SPRING: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" ); - return 1; - break; - - case DOUBLE: - therm_int_omega_spring = the_event->evt.asmt.rhs.dval; - have_omega_spring_constant = 1; - return 1; - break; - - case INT: - therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval; - have_omega_spring_constant = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" ); - return 0; - break; - } - break; - - case G_SURFACETENSION: - switch( the_type ){ - - case STRING: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tsurfaceTension is not a double or int.\n" ); - return 1; - break; - - case DOUBLE: - surface_tension= the_event->evt.asmt.rhs.dval; - have_surface_tension = 1; - return 1; - break; - - case INT: - surface_tension = (double)the_event->evt.asmt.rhs.dval; - have_surface_tension = 1; - return 1; - break; - - default: - the_event->err_msg = - strdup( "Error in parsing meta-data file!\n\tsurfaceTension unrecognized.\n" ); - return 0; - break; - } - break; - - - - // add more token cases here. + ParamMap::iterator i; + for (i = parameters_.begin(); i != parameters_.end(); ++i) { + if (!i->second->isOptional() && i->second->empty()) { + err += i->second->getKeyword() + "\n"; } } - - switch( the_type ){ - - case STRING: - sprintf( err, - "\tUnrecognized assignment:\n" - "\t\t-> %s = %s\n", - lhs, the_event->evt.asmt.rhs.sval ); - break; - - case DOUBLE: - sprintf( err, - "\tUnrecognized assignment:\n" - "\t\t-> %s = %lf\n", - lhs, the_event->evt.asmt.rhs.dval ); - break; - - case INT: - sprintf( err, - "\tUnrecognized assignment:\n" - "\t\t-> %s = %d\n", - lhs, the_event->evt.asmt.rhs.ival ); - break; - - default: - sprintf( err, - "\tUnrecognized assignment:\n" - "\t\t-> %s = ?\n", - lhs ); - break; - } - - the_event->err_msg = strdup( err ); - return 0; -} -char* Globals::checkMe( void ){ - - char err[300]; - short int have_err = 0; + CheckParameter(ForceField, isNotEmpty()); + CheckParameter(NComponents,isPositive()); + CheckParameter(TargetTemp, isPositive()); + CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || + isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))|| + isEqualIgnoreCase(std::string("NPTxyz")) ); - strcpy( err, "The following required keywords are missing:\n" ); + CheckParameter(Dt, isPositive()); + CheckParameter(RunTime, isPositive()); + CheckParameter(InitialConfig, isNotEmpty()); + CheckParameter(FinalConfig, isNotEmpty()); + CheckParameter(NMol, isPositive()); + CheckParameter(Density, isPositive()); + CheckParameter(Box, isPositive()); + CheckParameter(BoxX, isPositive()); + CheckParameter(BoxY, isPositive()); + CheckParameter(BoxZ, isPositive()); + CheckParameter(SampleTime, isNonNegative()); + CheckParameter(ResetTime, isNonNegative()); + CheckParameter(StatusTime, isNonNegative()); + CheckParameter(CutoffRadius, isPositive()); + CheckParameter(SwitchingRadius, isNonNegative()); + CheckParameter(Dielectric, isPositive()); + CheckParameter(ThermalTime, isNonNegative()); + CheckParameter(TargetPressure, isPositive()); + CheckParameter(TauThermostat, isPositive()); + CheckParameter(TauBarostat, isPositive()); + CheckParameter(ZconsTime, isPositive()); + CheckParameter(NZconstraints, isPositive()); + CheckParameter(ZconsTol, isPositive()); + //CheckParameter(ZconsForcePolicy,); + CheckParameter(Seed, isPositive()); + CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG"))); + CheckParameter(MinimizerMaxIter, isPositive()); + CheckParameter(MinimizerWriteFrq, isPositive()); + CheckParameter(MinimizerStepSize, isPositive()); + CheckParameter(MinimizerFTol, isPositive()); + CheckParameter(MinimizerGTol, isPositive()); + CheckParameter(MinimizerLSTol, isPositive()); + CheckParameter(MinimizerLSMaxIter, isPositive()); + CheckParameter(ZconsGap, isPositive()); + CheckParameter(ZconsFixtime, isPositive()); + CheckParameter(ThermodynamicIntegrationLambda, isPositive()); + CheckParameter(ThermodynamicIntegrationK, isPositive()); + CheckParameter(ForceFieldVariant, isNotEmpty()); + CheckParameter(ForceFieldFileName, isNotEmpty()); + CheckParameter(ThermIntDistSpringConst, isPositive()); + CheckParameter(ThermIntThetaSpringConst, isPositive()); + CheckParameter(ThermIntOmegaSpringConst, isPositive()); + CheckParameter(SurfaceTension, isPositive()); + CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("UNDAMPED_WOLF")) || isEqualIgnoreCase(std::string("DAMPED_WOLF")) || isEqualIgnoreCase(std::string("REACTION_FIELD")) ); + CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL"))); + //CheckParameter(StatFileFormat,); + //CheckParameter(MixingRule,); + CheckParameter(OrthoBoxTolerance, isPositive()); + CheckParameter(ThermIntDistSpringConst, isPositive()); + CheckParameter(ThermIntThetaSpringConst, isPositive()); + CheckParameter(ThermIntOmegaSpringConst, isPositive()); + CheckParameter(DampingAlpha,isPositive()); + CheckParameter(SkinThickness, isPositive()); - if( !have_force_field ){ - strcat( err, "\t\t->forceField\n" ); - have_err= 1; - } - - if( !have_n_components ){ - strcat( err, "\t\t->nComponents\n" ); - have_err= 1; - } - + //@todo memory leak + if( have_err ) + return strdup( err.c_str() ); - if ( !have_ensemble ) { - // I'm not doing MD: - if ( !have_minimizer ) { - // I'm not doing MD or minimization: - strcat( err, "\t\t->either ensemble or minimizer must be set!\n" ); - have_err = 1; - } else { - // I'm a minimizer: - } - } else { - // I *am* doing MD: - if( !have_dt ){ - strcat( err, "\t\t->dt (timestep in fs)\n" ); - have_err= 1; - } - if( !have_run_time ){ - strcat( err, "\t\t->runTime (total run time in fs)\n" ); - have_err= 1; - } - } - - if( have_err ) return strdup( err ); - return NULL; + + } int Globals::globalEnd( event* the_event ){ @@ -1963,4 +405,3 @@ int Globals::globalEnd( event* the_event ){ return 1; } -