137 switch (thee->bcfl) {
149 dist += VSQR(position[i] - pt[i]);
150 dist = (1.0e-10)*VSQRT(dist);
153 val = val*(exp(-xkappa*(dist-size))/(1+xkappa*size));
167 dist += VSQR(position[i] - pt[i]);
168 dist = (1.0e-10)*VSQRT(dist);
171 val = val*(exp(-xkappa*(dist-size))/(1+xkappa*size));
178 Vnm_print(2,
"Vopot_pot: Invalid bcfl flag (%d)!\n",
183 Vnm_print(2,
"Vopot_pot: Invalid bcfl flag (%d)!\n",
188 Vnm_print(2,
"Vopot_pot: Bogus thee->bcfl flag (%d)!\n",
VPUBLIC int Valist_getNumberAtoms(Valist *thee)
Get number of atoms in the list.
VPUBLIC double Vpbe_getSoluteRadius(Vpbe *thee)
Get sphere radius which bounds biomolecule.
VPUBLIC double Vpbe_getSoluteCharge(Vpbe *thee)
Get total solute charge.
VPUBLIC double * Vpbe_getSoluteCenter(Vpbe *thee)
Get coordinates of solute center.
#define VEMBED(rctag)
Allows embedding of RCS ID tags in object files.
VPUBLIC Vatom * Valist_getAtom(Valist *thee, int i)
Get pointer to particular atom in list.
#define Vunit_kb
Boltzmann constant.
VPUBLIC int Vmgrid_value(Vmgrid *thee, double pt[3], double *value)
Get potential value (from mesh or approximation) at a point.
VPUBLIC double * Vatom_getPosition(Vatom *thee)
Get atomic position.
#define Vunit_eps0
Vacuum permittivity.
Potential oracle for Cartesian mesh data.
VPUBLIC double Vatom_getRadius(Vatom *thee)
Get atomic position.
VPUBLIC double Vatom_getCharge(Vatom *thee)
Get atomic charge.
#define Vunit_ec
Charge of an electron in C.