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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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#include <stdlib.h> |
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#include <vector> |
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#include <string> |
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#include <map> |
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#include "io/BASS_interface.h" |
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#include "types/Component.hpp" |
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#include "io/LinkedCommand.hpp" |
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#include "types/MakeStamps.hpp" |
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#include "types/ZconStamp.hpp" |
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#include "types/ZconsStamp.hpp" |
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#include "types/MoleculeStamp.hpp" |
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#include "utils/ParameterManager.hpp" |
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namespace oopse { |
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class Globals : public DataHolder { |
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public: |
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typedef std::pair<int, int> intPair; |
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class Globals{ |
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public: |
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Globals(); |
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~Globals(); |
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void initalize(); |
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int newComponent( event* the_event ); |
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int componentAssign( event* the_event ); |
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int componentEnd( event* the_event ); |
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int newZconstraint( event* the_event ); |
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int zConstraintAssign( event* the_event ); |
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int zConstraintEnd( event* the_event ); |
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int globalAssign( event* the_event ); |
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int globalEnd( event* the_event ); |
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char* getForceField( void ) { return force_field; } |
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int getNComponents( void ) { return n_components; } |
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double getTargetTemp( void ) { return target_temp; } |
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double getTargetPressure( void ) { return target_pressure; } |
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double getQmass( void ) { return q_mass; } |
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double getTauThermostat( void ) { return tau_thermostat; } |
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double getTauBarostat( void ) { return tau_barostat; } |
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char* getEnsemble( void ) { return ensemble; } |
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double getDt( void ) { return dt; } |
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double getRunTime( void ) { return run_time; } |
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int getNzConstraints( void ) { return n_zConstraints; } |
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char* getInitialConfig( void ) { return initial_config; } |
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char* getFinalConfig( void ) { return final_config; } |
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int getNMol( void ) { return n_mol; } |
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double getDensity( void ) { return density; } |
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double getBox( void ) { return box; } |
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double getBoxX( void ) { return box_x; } |
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double getBoxY( void ) { return box_y; } |
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double getBoxZ( void ) { return box_z; } |
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double getSampleTime( void ) { return sample_time; } |
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double getStatusTime( void ) { return status_time; } |
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double getResetTime( void ) { return resetTime; } |
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double getThermalTime( void ) { return thermal_time; } |
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double getDielectric( void ) { return dielectric; } |
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double getRcut( void ) { return rcut; } |
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double getRsw( void ) { return rsw; } |
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int getTempSet( void ) { return tempSet; } |
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int getUseInitTime( void ) { return useInitTime; } |
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int getUseInitXSstate( void ) { return useInitXSstate; } |
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double getOrthoBoxTolerance(void) { return orthoBoxTolerance; } |
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int getPBC( void ) { return usePBC; } |
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int getUseRF( void ) { return useRF; } |
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char* getMixingRule( void) { return mixingRule; } |
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double getZconsTime(void) { return zcons_time; } |
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double getZconsTol(void) { return zcons_tol; } |
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char* getZconsForcePolicy(void) { return zconsForcePolicy; } |
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double getZconsGap(void) { return zcons_gap; } |
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double getZconsFixtime(void) { return zcons_fixtime; } |
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int getZconsUsingSMD(void) { return zcons_using_smd; } |
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int getSeed(void) { return seed; } |
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char* getMinimizer(void) { return minimizer_name; } |
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int getMinMaxIter(void) { return minimizer_maxiteration; } |
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int getMinWriteFrq(void) { return minimizer_writefrq; } |
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double getMinStepSize(void) { return minimizer_stepsize; } |
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double getMinFTol(void) { return minimizer_ftol; } |
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double getMinGTol(void) { return minimizer_gtol; } |
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double getMinLSTol(void) { return minimizer_ls_tol; } |
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int getMinLSMaxIter(void) { return minimizer_ls_maxiteration; } |
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int getUseSolidThermInt(void) { return useSolidThermInt; } |
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int getUseLiquidThermInt(void) { return useLiquidThermInt; } |
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double getThermIntLambda(void) { return thermodynamic_integration_lambda; } |
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double getThermIntK(void) { return thermodynamic_integration_k; } |
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char* getForceFieldVariant( void ) { return forcefield_variant; } |
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char* getForceFieldFileName() { return forcefield_filename;} |
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short int haveDt( void ) { return have_dt; } |
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short int haveRunTime( void ) { return have_run_time; } |
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short int haveEnsemble( void ) { return have_ensemble; } |
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short int haveTargetTemp( void ) { return have_target_temp; } |
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short int haveInitialConfig( void ) { return have_initial_config; } |
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short int haveFinalConfig( void ) { return have_final_config; } |
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short int haveNMol( void ) { return have_n_mol; } |
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short int haveDensity( void ) { return have_density; } |
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short int haveBox( void ) { return have_box; } |
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short int haveBoxX( void ) { return have_box_x; } |
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short int haveBoxY( void ) { return have_box_y; } |
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short int haveBoxZ( void ) { return have_box_z; } |
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short int haveSampleTime( void ) { return have_sample_time; } |
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short int haveResetTime( void ) { return have_reset_time; } |
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short int haveStatusTime( void ) { return have_status_time; } |
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short int haveThermalTime( void ) { return have_thermal_time; } |
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short int haveRcut( void ) { return have_rcut; } |
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short int haveRsw( void ) { return have_rsw; } |
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short int haveDielectric( void ) { return have_dielectric; } |
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short int haveTempSet( void ) { return have_tempSet; } |
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short int haveTargetPressure( void ){ return have_target_pressure; } |
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short int haveQmass( void ) { return have_q_mass; } |
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short int haveTauThermostat( void ) { return have_tau_thermostat; } |
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short int haveTauBarostat( void ) { return have_tau_barostat; } |
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short int haveZconstraintTime(void) { return have_zcons_time; } |
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short int haveZconstraints( void ) { return have_zConstraints; } |
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short int haveZconsTol(void) { return have_zcons_tol; } |
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short int haveZconsForcePolicy(void){ return have_zcons_force_policy; } |
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short int haveZConsGap(void) { return have_zcons_gap; } |
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short int haveZConsFixTime(void) { return have_zcons_fixtime; } |
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short int haveZConsUsingSMD(void) { return have_zcons_using_smd; } |
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short int haveSeed(void) { return have_seed; } |
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short int haveMinimizer(void) { return have_minimizer; } |
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short int haveMinMaxIter(void) { return have_minimizer_maxiteration; } |
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short int haveMinWriteFrq(void) { return have_minimizer_writefrq; } |
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short int haveMinStepSize(void) { return have_minimizer_stepsize; } |
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short int haveMinFTol(void) { return have_minimizer_ftol; } |
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short int haveMinGTol(void) { return have_minimizer_gtol; } |
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short int haveMinLSTol(void) { return have_minimizer_ls_tol; } |
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short int haveMinLSMaxIter(void) { return have_minimizer_ls_maxiteration;} |
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short int haveThermIntLambda(void) { return have_thermodynamic_integration_lambda; } |
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short int haveThermIntK(void) { return have_thermodynamic_integration_k; } |
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short int haveForceFieldVariant(void) { return have_forcefield_variant; } |
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short int haveForceFieldFileName(void) { return have_forcefield_filename; } |
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/* other accessors */ |
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Component** getComponents( void ) { return components; } |
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ZconStamp** getZconStamp( void ) { return zConstraints; } |
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private: |
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int hash_size; |
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int hash_shift; |
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int hash( char* text ); |
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void addHash( char* text, int token ); |
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LinkedCommand** command_table; |
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char* checkMe( void ); |
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Component* current_component; |
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Component** components; // the array of components |
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ZconStamp* current_zConstraint; |
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ZconStamp** zConstraints; // the array of zConstraints |
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char force_field[100]; |
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int n_components; |
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int n_zConstraints; |
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double target_temp; |
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double target_pressure; |
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char ensemble[100]; |
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char mixingRule[100]; |
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double dt; |
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double run_time; |
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char initial_config[120]; |
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char final_config[120]; |
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int n_mol; |
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double density; |
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double box; |
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double box_x, box_y, box_z; |
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double sample_time; |
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double status_time; |
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double resetTime; |
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double orthoBoxTolerance; |
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double thermal_time; |
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double rcut; |
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double rsw; |
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double dielectric; |
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int tempSet; |
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int useInitTime; |
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int useInitXSstate; |
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int usePBC; |
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int useRF; |
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double q_mass; |
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double tau_thermostat; |
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double tau_barostat; |
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double zcons_time; |
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double zcons_tol; |
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char zconsForcePolicy[100]; |
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double zcons_gap; |
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double zcons_fixtime; |
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int zcons_using_smd; |
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int seed; |
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char minimizer_name[100]; |
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int minimizer_maxiteration; |
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int minimizer_writefrq; |
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double minimizer_stepsize; |
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double minimizer_ftol; |
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double minimizer_gtol; |
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double minimizer_ls_tol; |
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int minimizer_ls_maxiteration; |
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int useSolidThermInt; |
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int useLiquidThermInt; |
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double thermodynamic_integration_lambda; |
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double thermodynamic_integration_k; |
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char forcefield_variant[100]; |
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char forcefield_filename[100]; |
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//required arguments |
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short int have_force_field, have_n_components, have_target_temp; |
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short int have_target_pressure, have_ensemble, have_dt, have_run_time; |
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// optional arguments |
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short int have_initial_config, have_final_config, have_n_mol; |
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short int have_density, have_box, have_box_x, have_box_y, have_box_z; |
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short int have_sample_time, have_status_time, have_rcut, have_dielectric; |
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short int have_tempSet, have_thermal_time, have_rsw, have_q_mass; |
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short int have_tau_thermostat, have_tau_barostat; |
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short int have_zcons_time, have_zConstraints, have_n_zConstraints; |
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short int have_zcons_tol, have_seed; |
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short int have_zcons_force_policy, have_reset_time; |
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short int have_zcons_gap, have_zcons_fixtime; |
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short int have_zcons_using_smd; |
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short int have_minimizer, have_minimizer_maxiteration; |
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short int have_minimizer_writefrq, have_minimizer_stepsize; |
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short int have_minimizer_ftol, have_minimizer_gtol; |
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short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration; |
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short int have_thermodynamic_integration_lambda; |
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short int have_thermodynamic_integration_k; |
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short int have_forcefield_variant; |
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short int have_forcefield_filename; |
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Globals(); |
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virtual ~Globals(); |
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DeclareParameter(ForceField, std::string); |
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DeclareParameter(TargetTemp, RealType); |
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DeclareParameter(Ensemble, std::string); |
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DeclareParameter(Dt, RealType); |
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DeclareParameter(RunTime, RealType); |
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DeclareParameter(FinalConfig, std::string); |
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DeclareParameter(SampleTime, RealType); |
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DeclareParameter(ResetTime, RealType); |
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DeclareParameter(StatusTime, RealType); |
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DeclareParameter(CutoffRadius, RealType); |
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DeclareParameter(SwitchingRadius, RealType); |
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DeclareParameter(TempSet, bool); |
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DeclareParameter(ThermalTime, RealType); |
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DeclareParameter(UsePeriodicBoundaryConditions, bool); |
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DeclareParameter(TargetPressure, RealType); |
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DeclareParameter(UseAtomicVirial, bool); |
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DeclareParameter(TauThermostat, RealType); |
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DeclareParameter(TauBarostat, RealType); |
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DeclareParameter(ZconsTime, RealType); |
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DeclareParameter(ZconsTol, RealType); |
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DeclareParameter(ZconsForcePolicy, std::string); |
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DeclareParameter(Seed, unsigned long int); |
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DeclareParameter(UseInitalTime, bool); |
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DeclareParameter(UseIntialExtendedSystemState, bool); |
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DeclareParameter(OrthoBoxTolerance, RealType); |
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DeclareParameter(Minimizer, std::string); |
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DeclareParameter(MinimizerMaxIter, RealType); |
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DeclareParameter(MinimizerWriteFrq, int); |
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DeclareParameter(MinimizerStepSize, RealType); |
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DeclareParameter(MinimizerFTol, RealType); |
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DeclareParameter(MinimizerGTol, RealType); |
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DeclareParameter(MinimizerLSTol, RealType); |
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DeclareParameter(MinimizerLSMaxIter, int); |
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DeclareParameter(ZconsGap, RealType); |
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DeclareParameter(ZconsFixtime, RealType); |
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DeclareParameter(ZconsUsingSMD, bool); |
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DeclareParameter(UseSolidThermInt, bool); |
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DeclareParameter(UseLiquidThermInt, bool); |
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DeclareParameter(ThermodynamicIntegrationLambda, RealType); |
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DeclareParameter(ThermodynamicIntegrationK, RealType); |
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DeclareParameter(ForceFieldVariant, std::string); |
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DeclareParameter(ForceFieldFileName, std::string); |
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DeclareParameter(ThermIntDistSpringConst, RealType); |
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DeclareParameter(ThermIntThetaSpringConst, RealType); |
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DeclareParameter(ThermIntOmegaSpringConst, RealType); |
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DeclareParameter(SurfaceTension, RealType); |
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DeclareParameter(PrintPressureTensor, bool); |
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DeclareParameter(TaggedAtomPair, intPair); |
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DeclareParameter(PrintTaggedPairDistance, bool); |
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DeclareParameter(ElectrostaticSummationMethod, std::string); |
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DeclareParameter(ElectrostaticScreeningMethod, std::string); |
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DeclareParameter(DampingAlpha, RealType); |
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DeclareParameter(Dielectric, RealType); |
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DeclareParameter(CutoffPolicy, std::string); |
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DeclareParameter(SwitchingFunctionType, std::string); |
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DeclareParameter(CompressDumpFile, bool); |
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DeclareParameter(OutputForceVector, bool); |
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DeclareParameter(SkinThickness, RealType); |
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DeclareParameter(StatFileFormat, std::string); |
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DeclareParameter(HydroPropFile, std::string); |
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DeclareParameter(Viscosity, RealType); |
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DeclareParameter(BeadSize, RealType); |
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DeclareParameter(UseSphericalBoundaryConditions, bool); |
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DeclareParameter(FrozenBufferRadius, RealType); |
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DeclareParameter(LangevinBufferRadius, RealType); |
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DeclareParameter(AccumulateBoxDipole, bool); |
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DeclareParameter(NeighborListNeighbors, int); |
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DeclareParameter(UseMultipleTemperatureMethod, bool); |
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DeclareParameter(MTM_Ce, RealType); |
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DeclareParameter(MTM_G, RealType); |
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DeclareParameter(MTM_Io, RealType); |
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DeclareParameter(MTM_Sigma, RealType); |
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DeclareParameter(MTM_R, RealType); |
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DeclareParameter(UseRNEMD, bool); |
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DeclareParameter(RNEMD_swapTime, RealType); |
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DeclareParameter(RNEMD_nBins, int); |
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DeclareParameter(RNEMD_swapType, std::string); |
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DeclareParameter(RNEMD_objectSelection, std::string); |
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public: |
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bool addComponent(Component* comp); |
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bool addZConsStamp(ZConsStamp* zcons); |
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bool addMoleculeStamp(MoleculeStamp* molStamp); |
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int getNComponents() {return components_.size();} |
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std::vector<Component*> getComponents() {return components_;} |
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Component* getComponentAt(int index) {return components_.at(index);} |
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int getNZconsStamps() {return zconstraints_.size();} |
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std::vector<ZConsStamp*> getZconsStamps() {return zconstraints_;} |
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ZConsStamp* getZconsStampAt(int index) {return zconstraints_.at(index);} |
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virtual void validate(); |
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private: |
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|
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std::vector<Component*> components_; |
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std::vector<ZConsStamp*> zconstraints_; |
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std::map<std::string, MoleculeStamp*> moleculeStamps_; |
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std::pair<int, int> taggedAtomPair_; |
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}; |
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} |
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#endif |
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