int morse_set_params(int part_type_a, int part_type_b,
double eps, double alpha,
double rmin, double cut, double cap_radius)
{
double add1, add2;
IA_parameters *data = get_ia_param_safe(part_type_a, part_type_b);
if (!data) return ES_ERROR;
data->MORSE_eps = eps;
data->MORSE_alpha = alpha;
data->MORSE_rmin = rmin;
data->MORSE_cut = cut;
/* calculate dependent parameter */
add1 = exp(-2.0*data->MORSE_alpha*(data->MORSE_cut - data->MORSE_rmin));
add2 = 2.0*exp(-data->MORSE_alpha*(data->MORSE_cut - data->MORSE_rmin));
data->MORSE_rest = data->MORSE_eps * (add1 - add2);
if (cap_radius > 0) {
data->MORSE_capradius = cap_radius;
}
/* broadcast interaction parameters */
mpi_bcast_ia_params(part_type_a, part_type_b);
mpi_cap_forces(force_cap);
return ES_OK;
}
int lennard_jones_set_params(int part_type_a, int part_type_b,
double eps, double sig, double cut,
double shift, double offset,
double cap_radius, double min)
{
IA_parameters *data = get_ia_param_safe(part_type_a, part_type_b);
if (!data) return ES_ERROR;
data->LJ_eps = eps;
data->LJ_sig = sig;
data->LJ_cut = cut;
data->LJ_shift = shift;
data->LJ_offset = offset;
if (cap_radius > 0) {
data->LJ_capradius = cap_radius;
}
if (min > 0) {
data->LJ_min = min;
}
/* broadcast interaction parameters */
mpi_bcast_ia_params(part_type_a, part_type_b);
mpi_cap_forces(force_cap);
return ES_OK;
}
int ljgen_set_params(int part_type_a, int part_type_b,
double eps, double sig, double cut,
double shift, double offset,
int a1, int a2, double b1, double b2,
double cap_radius
#ifdef LJGEN_SOFTCORE
, double lambda, double softrad
#endif
)
{
IA_parameters *data = get_ia_param_safe(part_type_a, part_type_b);
if (!data) return ES_ERROR;
data->LJGEN_eps = eps;
data->LJGEN_sig = sig;
data->LJGEN_cut = cut;
data->LJGEN_shift = shift;
data->LJGEN_offset = offset;
data->LJGEN_a1 = a1;
data->LJGEN_a2 = a2;
data->LJGEN_b1 = b1;
data->LJGEN_b2 = b2;
if (cap_radius > 0)
data->LJGEN_capradius = cap_radius;
#ifdef LJGEN_SOFTCORE
if (lambda >= 0.0 && lambda <= 1.0)
data->LJGEN_lambda = lambda;
if (softrad >=0.0)
data->LJGEN_softrad = softrad;
#endif
/* broadcast interaction parameters */
mpi_bcast_ia_params(part_type_a, part_type_b);
mpi_cap_forces(force_cap);
return ES_OK;
}
int ljangle_set_params(int part_type_a, int part_type_b,
double eps, double sig, double cut,
int b1p, int b1n, int b2p, int b2n,
double cap_radius, double z0, double dz,
double kappa, double epsprime)
{
IA_parameters *data = get_ia_param_safe(part_type_a, part_type_b);
if (!data) return ES_ERROR;
data->LJANGLE_eps = eps;
data->LJANGLE_sig = sig;
data->LJANGLE_cut = cut;
data->LJANGLE_bonded1pos = b1p;
data->LJANGLE_bonded1neg = b1n;
data->LJANGLE_bonded2pos = b2p;
data->LJANGLE_bonded2neg = b2n;
data->LJANGLE_bonded1type = part_type_a;
if (cap_radius > 0) {
data->LJANGLE_capradius = cap_radius;
}
if (dz > 0.) {
data->LJANGLE_z0 = z0;
data->LJANGLE_dz = dz;
data->LJANGLE_kappa = kappa;
data->LJANGLE_epsprime = epsprime;
}
/* broadcast interaction parameters */
mpi_bcast_ia_params(part_type_a, part_type_b);
mpi_cap_forces(force_cap);
return ES_OK;
}
int buckingham_set_params(int part_type_a, int part_type_b,
double A, double B, double C, double D, double cut,
double discont, double shift, double cap_radius,
double F1, double F2)
{
IA_parameters *data = get_ia_param_safe(part_type_a, part_type_b);
if (!data) return ES_ERROR;
data->BUCK_A = A;
data->BUCK_B = B;
data->BUCK_C = C;
data->BUCK_D = D;
data->BUCK_cut = cut;
data->BUCK_discont = discont;
data->BUCK_shift = shift;
if (cap_radius > 0.0) {
data->BUCK_capradius = cap_radius;
}
/* Replace the buckingham potential for interatomic dist. less
than or equal to discontinuity by a straight line (F1+F2*r) */
F1 = buck_energy_r(A, B, C, D, shift, discont) +
discont*buck_force_r(A, B, C, D, discont);
F2 = -buck_force_r(A, B, C, D, discont);
data->BUCK_F1 = F1;
data->BUCK_F2 = F2;
/* broadcast interaction parameters */
mpi_bcast_ia_params(part_type_a, part_type_b);
mpi_cap_forces(force_cap);
return ES_OK;
}
int ljcos2_set_params(int part_type_a, int part_type_b,
double eps, double sig, double offset,
double w)
{
IA_parameters *data = get_ia_param_safe(part_type_a, part_type_b);
if (!data) return ES_ERROR;
data->LJCOS2_eps = eps;
data->LJCOS2_sig = sig;
data->LJCOS2_offset = offset;
data->LJCOS2_w = w;
/* calculate dependent parameters */
data->LJCOS2_rchange = pow(2,1/6.)*sig;
data->LJCOS2_cut = w + data->LJCOS2_rchange;
/* broadcast interaction parameters */
mpi_bcast_ia_params(part_type_a, part_type_b);
mpi_cap_forces(force_cap);
return ES_OK;
}
/** set the force cap for the LJ interaction.
@param ljforcecap the maximal force, 0 to disable, -1 for individual cutoff
for each of the interactions.
*/
int ljforcecap_set_params(double ljforcecap)
{
mpi_cap_forces(ljforcecap);
return ES_OK;
}
int tabulated_set_params(int part_type_a, int part_type_b, char* filename)
{
IA_parameters *data;
FILE* fp;
int npoints;
double minval, maxval;
int i, newsize;
int token;
double dummr;
token = 0;
data = get_ia_param_safe(part_type_a, part_type_b);
if (!data)
return 1;
if (strlen(filename) > MAXLENGTH_TABFILE_NAME-1 )
return 2;
/* Open the file containing force and energy tables */
fp = fopen( filename , "r");
if ( !fp )
return 3;
/* Look for a line starting with # */
while ( token != EOF) {
token = fgetc(fp);
if ( token == '#' ) { break; }
}
if ( token == EOF ) {
fclose(fp);
return 4;
}
/* First read two important parameters we read in the data later*/
if (fscanf( fp , "%d %lf %lf", &npoints, &minval, &maxval) != 3) return 5;
// Set the newsize to the same as old size : only changed if a new force table is being added.
newsize = tabulated_forces.max;
if ( data->TAB_npoints == 0){
// A new potential will be added so set the number of points, the startindex and newsize
data->TAB_npoints = npoints;
data->TAB_startindex = tabulated_forces.max;
newsize += npoints;
} else {
// We have existing data for this pair of monomer types check array sizing
if ( data->TAB_npoints != npoints ) {
fclose(fp);
return 6;
}
}
/* Update parameters symmetrically */
data->TAB_maxval = maxval;
data->TAB_minval = minval;
strcpy(data->TAB_filename,filename);
/* Calculate dependent parameters */
data->TAB_stepsize = (maxval-minval)/(double)(data->TAB_npoints - 1);
/* Allocate space for new data */
realloc_doublelist(&tabulated_forces,newsize);
realloc_doublelist(&tabulated_energies,newsize);
/* Read in the new force and energy table data */
for (i =0 ; i < npoints ; i++)
{
if (fscanf(fp,"%lf %lf %lf",&dummr,
&(tabulated_forces.e[i+data->TAB_startindex]),
&(tabulated_energies.e[i+data->TAB_startindex])) != 3) return 5;
}
fclose(fp);
/* broadcast interaction parameters including force and energy tables*/
mpi_bcast_ia_params(part_type_a, part_type_b);
mpi_cap_forces(force_cap);
return 0;
}
