Commit 66554fac authored by Olaf Lenz's avatar Olaf Lenz

Merge pull request #182 from HRZaheri/master

fix "rest1" test
parents 2ef8879e 71759d1f
......@@ -30,7 +30,6 @@
#include "object-in-fluid/area_force_global.hpp"
#include "object-in-fluid/bending_force.hpp"
#include "object-in-fluid/volume_force.hpp"
#include "angle.hpp"
#include "dihedral.hpp"
#include "mdlc_correction.hpp"
*/
......@@ -67,40 +66,6 @@ void energy_calc(double *result);
/** Calculate long range energies (P3M, MMM2d...). */
void calc_long_range_energies();
/* ************************** inline ************************** */
/** Calculate non bonded energies between a pair of particles.
@param p1 pointer to particle 1.
@param p2 pointer to particle 2.
@param ia_params the interaction parameters between the two particles
@param d vector between p1 and p2.
@param dist distance between p1 and p2.
@param dist2 distance squared between p1 and p2.
@return the short ranged interaction energy between the two particles
*/
double calc_non_bonded_pair_energy(Particle *p1, Particle *p2,
IA_parameters *ia_params,
double d[3], double dist, double dist2);
/** Add non bonded energies and short range coulomb between a pair of particles.
@param p1 pointer to particle 1.
@param p2 pointer to particle 2.
@param d vector between p1 and p2.
@param dist distance between p1 and p2.
@param dist2 distance squared between p1 and p2. */
void add_non_bonded_pair_energy(Particle *p1, Particle *p2, double d[3],
double dist, double dist2);
/** Calculate bonded energies for one particle.
@param p1 particle for which to calculate energies
*/
void add_bonded_energy(Particle *p1);
/** Calculate kinetic energies for one particle.
@param p1 particle for which to calculate energies
*/
void add_kinetic_energy(Particle *p1);
/*@}*/
#endif
......@@ -24,6 +24,7 @@
#ifndef ENERGY_INLINE_HPP
#define ENERGY_INLINE_HPP
#include "statistics.hpp"
#include "thermostat.hpp"
#include "p3m.hpp"
#include "p3m-dipolar.hpp"
......@@ -45,6 +46,7 @@
#include "fene.hpp"
#include "harmonic.hpp"
#include "subt_lj.hpp"
#include "angle.hpp"
#include "angle_harmonic.hpp"
#include "angle_cosine.hpp"
#include "angle_cossquare.hpp"
......@@ -60,6 +62,15 @@
#include "energy.hpp"
/** Calculate non bonded energies between a pair of particles.
@param p1 pointer to particle 1.
@param p2 pointer to particle 2.
@param ia_params the interaction parameters between the two particles
@param d vector between p1 and p2.
@param dist distance between p1 and p2.
@param dist2 distance squared between p1 and p2.
@return the short ranged interaction energy between the two particles
*/
inline double calc_non_bonded_pair_energy(Particle *p1, Particle *p2,
IA_parameters *ia_params,
double d[3], double dist, double dist2)
......@@ -157,6 +168,13 @@ inline double calc_non_bonded_pair_energy(Particle *p1, Particle *p2,
return ret;
}
/** Add non bonded energies and short range coulomb between a pair of particles.
@param p1 pointer to particle 1.
@param p2 pointer to particle 2.
@param d vector between p1 and p2.
@param dist distance between p1 and p2.
@param dist2 distance squared between p1 and p2.
*/
inline void add_non_bonded_pair_energy(Particle *p1, Particle *p2, double d[3],
double dist, double dist2)
{
......@@ -225,6 +243,9 @@ inline void add_non_bonded_pair_energy(Particle *p1, Particle *p2, double d[3],
}
/** Calculate bonded energies for one particle.
@param p1 particle for which to calculate energies
*/
inline void add_bonded_energy(Particle *p1)
{
char *errtxt;
......@@ -402,6 +423,9 @@ inline void add_bonded_energy(Particle *p1)
}
}
/** Calculate kinetic energies for one particle.
@param p1 particle for which to calculate energies
*/
inline void add_kinetic_energy(Particle *p1)
{
#ifdef VIRTUAL_SITES
......
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