spuremd.c

 * vel_y: y-coordinate of atom velocities, in Angstroms / ps (allocated by caller)
 * vel_z: z-coordinate of atom velocities, in Angstroms / ps (allocated by caller)
 *
 * returns: SPUREMD_SUCCESS upon success, SPUREMD_FAILURE otherwise
 */
int get_atom_velocities( const void * const handle, double * const vel_x,
        double * const vel_y, double * const vel_z )
{
    int i, ret;
    spuremd_handle *spmd_handle;

    ret = SPUREMD_FAILURE;

    if ( handle != NULL )
    {
        spmd_handle = (spuremd_handle*) handle;

        for ( i = 0; i < spmd_handle->system->N; ++i )
        {
            vel_x[i] = spmd_handle->system->atoms[i].v[0];
            vel_y[i] = spmd_handle->system->atoms[i].v[1];
            vel_z[i] = spmd_handle->system->atoms[i].v[2];
        }

        ret = SPUREMD_SUCCESS;
    }

    return ret;
}


/* Getter for atom forces
 *
 * handle: pointer to wrapper struct with top-level data structures
 * f_x: x-coordinate of atom forces, in Angstroms * Daltons / ps^2 (allocated by caller)
 * f_y: y-coordinate of atom forces, in Angstroms * Daltons / ps^2 (allocated by caller)
 * f_z: z-coordinate of atom forces, in Angstroms * Daltons / ps^2 (allocated by caller)
 *
 * returns: SPUREMD_SUCCESS upon success, SPUREMD_FAILURE otherwise
 */
int get_atom_forces( const void * const handle, double * const f_x,
        double * const f_y, double * const f_z )
{
    int i, ret;
    spuremd_handle *spmd_handle;

    ret = SPUREMD_FAILURE;

    if ( handle != NULL )
    {
        spmd_handle = (spuremd_handle*) handle;

        for ( i = 0; i < spmd_handle->system->N; ++i )
        {
            f_x[i] = spmd_handle->system->atoms[i].f[0];
            f_y[i] = spmd_handle->system->atoms[i].f[1];
            f_z[i] = spmd_handle->system->atoms[i].f[2];
        }

        ret = SPUREMD_SUCCESS;
    }

    return ret;
}


/* Getter for atom charges
 *
 * handle: pointer to wrapper struct with top-level data structures
 * q: atom charges, in Coulombs (allocated by caller)
 *
 * returns: SPUREMD_SUCCESS upon success, SPUREMD_FAILURE otherwise
 */
int get_atom_charges( const void * const handle, double * const q )
{
    int i, ret;
    spuremd_handle *spmd_handle;

    ret = SPUREMD_FAILURE;

    if ( handle != NULL )
    {
        spmd_handle = (spuremd_handle*) handle;

        for ( i = 0; i < spmd_handle->system->N; ++i )
        {
            q[i] = spmd_handle->system->atoms[i].q;
        }

        ret = SPUREMD_SUCCESS;
    }

    return ret;
}


/* Getter for system energies
 *
 * handle: pointer to wrapper struct with top-level data structures
 * e_pot: system potential energy, in kcal / mol (reference from caller)
 * e_kin: system kinetic energy, in kcal / mol (reference from caller)
 * e_tot: system total energy, in kcal / mol (reference from caller)
 * t_scalar: temperature scalar, in K (reference from caller)
 * vol: volume of the simulation box, in Angstroms^3 (reference from caller)
 * pres: average pressure, in K (reference from caller)
 *
 * returns: SPUREMD_SUCCESS upon success, SPUREMD_FAILURE otherwise
 */
int get_system_info( const void * const handle, double * const e_pot,
        double * const e_kin, double * const e_tot, double * const temp,
        double * const vol, double * const pres )
{
    int ret;
    spuremd_handle *spmd_handle;

    ret = SPUREMD_FAILURE;

    if ( handle != NULL )
    {
        spmd_handle = (spuremd_handle*) handle;

        *e_pot = spmd_handle->data->E_Pot;
        *e_kin = spmd_handle->data->E_Kin;
        *e_tot = spmd_handle->data->E_Tot;
        *temp = spmd_handle->data->therm.T;
        *vol = spmd_handle->system->box.volume;
        *pres = (spmd_handle->control->P[0] + spmd_handle->control->P[1]
                + spmd_handle->control->P[2]) / 3.0;

        ret = SPUREMD_SUCCESS;
    }

    return ret;
}


/* Setter for writing output to files
 *
 * handle: pointer to wrapper struct with top-level data structures
 * enabled: TRUE enables writing output to files, FALSE otherwise
 *
 * returns: SPUREMD_SUCCESS upon success, SPUREMD_FAILURE otherwise
 */
int set_output_enabled( const void * const handle, const int enabled )
{
    int ret;
    spuremd_handle *spmd_handle;

    ret = SPUREMD_FAILURE;

    if ( handle != NULL )
    {
        spmd_handle = (spuremd_handle*) handle;
        spmd_handle->output_enabled = enabled;
        ret = SPUREMD_SUCCESS;
    }

    return ret;
}


/* Setter for simulation parameter values as defined in the input control file
 *
 * handle: pointer to wrapper struct with top-level data structures
 * control_keyword: keyword from the control file to set the value for
 * control_value: value to set
 *
 * returns: SPUREMD_SUCCESS upon success, SPUREMD_FAILURE otherwise
 */
int set_control_parameter( const void * const handle, const char * const keyword,
       const char ** const values )
{
    int ret, ret_;
    spuremd_handle *spmd_handle;

    ret = SPUREMD_FAILURE;

    if ( handle != NULL )
    {
        spmd_handle = (spuremd_handle*) handle;
        ret_ = Set_Control_Parameter( keyword, values, spmd_handle->control,
                spmd_handle->out_control );
        if ( ret_ == SUCCESS )
        {
            ret = SPUREMD_SUCCESS;
        }
    }

    return ret;
}