9 #ifndef BALL_SOLVATION_POISSONBOLTZMANN_H
10 #define BALL_SOLVATION_POISSONBOLTZMANN_H
12 #ifndef BALL_COMMON_H_
16 #ifndef BALL_DATATYPE_REGULARDATA3D_H
20 #ifndef BALL_KERNEL_SYSTEM_H
24 #ifndef BALL_DATATYPE_OPTIONS_H
58 ERROR__NOT_IMPLEMENTED = 1,
943 static const char* error_message_[];
TRegularData3D< float > * q_grid
TRegularData3D< char > * SAS_grid
@ ERROR__NOT_A_VECTOR_IN_UPPER_LOWER
@ ERROR__ATOM_ARRAY_REQUIRED
@ ERROR__UNKNOWN_DIELECTRIC_SMOOTHING_METHOD
@ ERROR__CANNOT_CREATE_KAPPA_GRID
@ ERROR__CANNOT_CREATE_ATOM_ARRAY
@ ERROR__PHI_GRID_REQUIRED
@ ERROR__EPSILON_GRID_REQUIRED
@ ERROR__UNKNOWN_CHARGE_DISTRIBUTION_METHOD
@ ERROR__CANNOT_CREATE_CHARGE_GRID
@ ERROR__UNKNOWN_BOUNDARY_CONDITION_TYPE
@ ERROR__ILLEGAL_VALUE_FOR_LOWER_UPPER
@ ERROR__CANNOT_CREATE_SAS_GRID
@ ERROR__CANNOT_CREATE_PHI_GRID
@ ERROR__CANNOT_CREATE_EPSILON_GRID
@ ERROR__SAS_GRID_REQUIRED
double getReactionFieldEnergy() const
FDPB(System &system, Options &new_options)
bool setup(System &system, Options &options)
bool setupSASGrid(System &system)
bool setupEpsGrid(System &system)
double calculateReactionFieldEnergy() const
FDPB(Options &new_options)
bool setup(System &system)
vector< FDPB::FastAtom > * atom_array
double reaction_field_energy_
Size getNumberOfIterations() const
Index getErrorCode() const
bool setupAtomArray(System &system)
static String getErrorMessage(Index error_code)
TRegularData3D< float > * kappa_grid
Size number_of_iterations_
vector< Position > boundary_points_
TRegularData3D< Vector3 > * eps_grid
TRegularData3D< float > * phi_grid
static const String SOLUTE_DC
static const String PRINT_TIMING
static const String MAX_ITERATIONS
static const String VERBOSITY
static const String SOLVENT_DC
static const String CHARGE_DISTRIBUTION
static const String PROBE_RADIUS
static const String OFFSET
static const String LOWER
static const String BOUNDARY
static const String CHECK_AFTER_ITERATIONS
static const String ION_RADIUS
static const String DIELECTRIC_SMOOTHING
static const String TEMPERATURE
static const String BORDER
static const String MAX_CRITERION
static const String BOUNDING_BOX_UPPER
static const String UPPER
static const String BOUNDING_BOX_LOWER
static const String IONIC_STRENGTH
static const String SPACING
static const String RMS_CRITERION
static const String DEBYE
static const String COULOMB
static const String FOCUSING
static const String DIPOLE
static const String UNIFORM
static const String TRILINEAR
static const String UNIFORM
static const String HARMONIC
static const bool PRINT_TIMING
static const float SPACING
static const String DIELECTRIC_SMOOTHING
static const float BORDER
static const Index CHECK_AFTER_ITERATIONS
static const int VERBOSITY
static const float RMS_CRITERION
static const float SOLVENT_DC
static const float TEMPERATURE
static const float SOLUTE_DC
static const float MAX_CRITERION
static const String CHARGE_DISTRIBUTION
static const String BOUNDARY
static const float IONIC_STRENGTH
static const float ION_RADIUS
static const float PROBE_RADIUS
static const Index MAX_ITERATIONS