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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,
721 bool setup(
System& system);
757 bool setupEpsGrid(
System& system);
764 bool setupSASGrid(
System& system);
776 bool setupAtomArray(
System& system);
780 bool setupKappaGrid();
792 bool setupBoundary();
810 double getEnergy()
const;
815 double getReactionFieldEnergy()
const;
820 double calculateReactionFieldEnergy()
const;
830 Size getNumberOfIterations()
const;
845 Index getErrorCode()
const;
943 static const char* error_message_[];
vector< FDPB::FastAtom > * atom_array
static const float SOLUTE_DC
Size number_of_iterations_
@ ERROR__CANNOT_CREATE_EPSILON_GRID
static const float TEMPERATURE
static const String UNIFORM
static const String BOUNDARY
static const int VERBOSITY
static const String DIPOLE
TRegularData3D< float > * q_grid
static const String VERBOSITY
static const String OFFSET
static const String BOUNDARY
static const float PROBE_RADIUS
TRegularData3D< char > * SAS_grid
TRegularData3D< float > * phi_grid
static const String TRILINEAR
@ ERROR__UNKNOWN_BOUNDARY_CONDITION_TYPE
@ ERROR__CANNOT_CREATE_KAPPA_GRID
static const String SOLUTE_DC
static const String UNIFORM
@ ERROR__CANNOT_CREATE_CHARGE_GRID
static const float SOLVENT_DC
static const String BORDER
static const String IONIC_STRENGTH
TRegularData3D< float > * kappa_grid
static const String FOCUSING
static const String DIELECTRIC_SMOOTHING
static const float BORDER
static const String COULOMB
static const String DEBYE
static const float IONIC_STRENGTH
static const String CHARGE_DISTRIBUTION
static const float RMS_CRITERION
static const float MAX_CRITERION
static const String HARMONIC
static const String SOLVENT_DC
@ ERROR__UNKNOWN_DIELECTRIC_SMOOTHING_METHOD
@ ERROR__NOT_A_VECTOR_IN_UPPER_LOWER
static const bool PRINT_TIMING
static const float ION_RADIUS
@ ERROR__UNKNOWN_CHARGE_DISTRIBUTION_METHOD
static const String UPPER
TRegularData3D< Vector3 > * eps_grid
static const String PRINT_TIMING
@ ERROR__PHI_GRID_REQUIRED
static const Index CHECK_AFTER_ITERATIONS
static const String ION_RADIUS
@ ERROR__CANNOT_CREATE_ATOM_ARRAY
static const String PROBE_RADIUS
static const String CHECK_AFTER_ITERATIONS
@ ERROR__ILLEGAL_VALUE_FOR_LOWER_UPPER
@ ERROR__CANNOT_CREATE_PHI_GRID
static const Index MAX_ITERATIONS
@ ERROR__SAS_GRID_REQUIRED
static const String MAX_CRITERION
static const String CHARGE_DISTRIBUTION
static const String RMS_CRITERION
vector< Position > boundary_points_
double reaction_field_energy_
static const String BOUNDING_BOX_LOWER
static const String MAX_ITERATIONS
static const String TEMPERATURE
@ ERROR__ATOM_ARRAY_REQUIRED
static const String BOUNDING_BOX_UPPER
static const String LOWER
static const float SPACING
@ ERROR__EPSILON_GRID_REQUIRED
static const String SPACING
static const String DIELECTRIC_SMOOTHING
@ ERROR__CANNOT_CREATE_SAS_GRID