int ljcos2_set_params(int part_type_a, int part_type_b,
double eps, double sig, double offset,
double w)
{
IA_parameters *data, *data_sym;
make_particle_type_exist(part_type_a);
make_particle_type_exist(part_type_b);
data = get_ia_param(part_type_a, part_type_b);
data_sym = get_ia_param(part_type_b, part_type_a);
if (!data || !data_sym) {
return TCL_ERROR;
}
/* lj-cos2 should be symmetrically */
data->LJCOS2_eps = data_sym->LJCOS2_eps = eps;
data->LJCOS2_sig = data_sym->LJCOS2_sig = sig;
data->LJCOS2_offset = data_sym->LJCOS2_offset = offset;
data->LJCOS2_w = data_sym->LJCOS2_w = w;
/* calculate dependent parameters */
data->LJCOS2_rchange = data_sym->LJCOS2_rchange = pow(2,1/6.)*sig;
data->LJCOS2_cut = data_sym->LJCOS2_cut = w + data_sym->LJCOS2_rchange;
/* broadcast interaction parameters */
mpi_bcast_ia_params(part_type_a, part_type_b);
mpi_bcast_ia_params(part_type_b, part_type_a);
if (lj_force_cap != -1.0)
mpi_lj_cap_forces(lj_force_cap);
return TCL_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, *data_sym;
make_particle_type_exist(part_type_a);
make_particle_type_exist(part_type_b);
data = get_ia_param(part_type_a, part_type_b);
data_sym = get_ia_param(part_type_b, part_type_a);
if (!data || !data_sym) {
return TCL_ERROR;
}
/* LJ_ANGLE should be symmetrically */
data->LJANGLE_eps = data_sym->LJANGLE_eps = eps;
data->LJANGLE_sig = data_sym->LJANGLE_sig = sig;
data->LJANGLE_cut = data_sym->LJANGLE_cut = cut;
data->LJANGLE_bonded1pos = data_sym->LJANGLE_bonded1pos = b1p;
data->LJANGLE_bonded1neg = data_sym->LJANGLE_bonded1neg = b1n;
data->LJANGLE_bonded2pos = data_sym->LJANGLE_bonded2pos = b2p;
data->LJANGLE_bonded2neg = data_sym->LJANGLE_bonded2neg = b2n;
data->LJANGLE_bonded1type = data_sym->LJANGLE_bonded1type = part_type_a;
if (cap_radius > 0) {
data->LJANGLE_capradius = cap_radius;
data_sym->LJANGLE_capradius = cap_radius;
}
if (dz > 0.) {
data->LJANGLE_z0 = data_sym->LJANGLE_z0 = z0;
data->LJANGLE_dz = data_sym->LJANGLE_dz = dz;
data->LJANGLE_kappa = data_sym->LJANGLE_kappa = kappa;
data->LJANGLE_epsprime = data_sym->LJANGLE_epsprime = epsprime;
}
/* broadcast interaction parameters */
mpi_bcast_ia_params(part_type_a, part_type_b);
mpi_bcast_ia_params(part_type_b, part_type_a);
if (ljangle_force_cap != -1.0)
mpi_ljangle_cap_forces(ljangle_force_cap);
return TCL_OK;
}
inline void
calc_non_bonded_pair_force(Particle *p1, Particle *p2,
double d[3], double dist, double dist2,
double force[3]){
IA_parameters *ia_params = get_ia_param(p1->p.type,p2->p.type);
calc_non_bonded_pair_force(p1, p2, ia_params, d, dist, dist2, force);
}
int tclprint_to_result_ljgenIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_PrintDouble(interp, data->LJGEN_eps, buffer);
Tcl_AppendResult(interp, "lj-gen ", buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJGEN_sig, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJGEN_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJGEN_shift, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJGEN_offset, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
snprintf (buffer, sizeof (buffer), "%d ", data->LJGEN_a1);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
snprintf (buffer, sizeof (buffer), "%d ", data->LJGEN_a2);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJGEN_b1, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJGEN_b2, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJGEN_capradius, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
#ifdef LJGEN_SOFTCORE
Tcl_PrintDouble(interp, data->LJGEN_lambda, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJGEN_softrad, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
#endif
return TCL_OK;
}
int tclprint_to_result_gbIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_PrintDouble(interp, data->GB_eps, buffer);
Tcl_AppendResult(interp, "gay-berne ", buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->GB_sig, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->GB_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->GB_k1, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->GB_k2, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->GB_mu, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->GB_nu, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->GB_chi1, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->GB_chi2, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
int tclprint_to_result_buckIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_PrintDouble(interp, data->BUCK_A, buffer);
Tcl_AppendResult(interp, "buckingham ", buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BUCK_B, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BUCK_C, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BUCK_D, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BUCK_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BUCK_discont, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BUCK_shift, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BUCK_capradius, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BUCK_F1, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BUCK_F2, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
inline int subt_lj_pair_energy(Particle *p1, Particle *p2, Bonded_ia_parameters *iaparams, double dx[3], double *_energy)
{
double energy=0.0;
IA_parameters *ia_params;
double r_off, frac2, frac6;
double dist2 = sqrlen(dx);
double dist = sqrt(dist2);
if(dist >= iaparams->p.subt_lj.r)
return 1;
ia_params = get_ia_param(p1->p.type,p2->p.type);
if(dist < ia_params->LJ_cut+ia_params->LJ_offset) {
r_off = dist - ia_params->LJ_offset;
if(r_off > ia_params->LJ_capradius) {
/* normal case: resulting force/energy smaller than capping. */
frac2 = SQR(ia_params->LJ_sig/r_off);
frac6 = frac2*frac2*frac2;
energy = 4.0*ia_params->LJ_eps*(SQR(frac6)-frac6+ia_params->LJ_shift);
}
else if(dist > 0.0) {
/* capped part of lj potential. */
frac2 = SQR(ia_params->LJ_sig/ia_params->LJ_capradius);
frac6 = frac2*frac2*frac2;
energy = 4.0*ia_params->LJ_eps*(SQR(frac6)-frac6+ia_params->LJ_shift);
}
}
*_energy = -energy;
return 0;
}
/** calculate buck_capradius from force_cap */
void calc_buck_cap_radii()
{
/* do not compute cap radii if force capping is individual */
if( force_cap != -1.0 ) {
int i,j,cnt=0;
IA_parameters *params = NULL;
double force=0.0, frac2, frac6, frac8;
double r0,r1 = 0.0,diff,exp_term,C_R,D_R;
for(i=0; i<n_particle_types; i++) {
for(j=0; j<n_particle_types; j++) {
params = get_ia_param(i,j);
if(force_cap>0.0 ) {
force = -params->BUCK_F2;
if (force_cap<force)
{
/* Solving numerically using Newton Raphson Technique */
force = 0.0;
cnt = 0;
r1 = (params->BUCK_cut+params->BUCK_discont)/2.0; //First guess value
r0 = 0.0 ;
while(fabs(r1 - r0)>1.0e-10) {
r0 = r1;
exp_term = params->BUCK_A*params->BUCK_B*exp(-params->BUCK_B*r0);
frac2 = SQR(r0);
frac6 = frac2*frac2*frac2;
frac8 = frac6*frac2;
C_R = 6.0*params->BUCK_C/frac8;
D_R = 4.0*params->BUCK_D/frac6;
diff = (exp_term - C_R*r0 - D_R*r0 - force_cap)/(-params->BUCK_B*exp_term + 7.0*C_R + 5.0*D_R);
r1 = r0 - diff;
if(r1>params->BUCK_discont)
r1=0.5*(params->BUCK_discont+r0);
cnt++;
if(cnt>500)
{
fprintf(stderr,"%d: [email protected]: Failed to converge while determining Buckingham cap radius!!",this_node);
fprintf(stderr,"%d: tolerance = %f",this_node, diff);
errexit();
}
}
frac2 = SQR(r1);
frac6 = frac2*frac2*frac2;
force = params->BUCK_A*params->BUCK_B*exp(-params->BUCK_B*r1) - 6.0*params->BUCK_C/(r1*frac6) - 4.0*params->BUCK_D*r1/(frac6);
params->BUCK_capradius = r1;
}
else
params->BUCK_capradius = params->BUCK_discont;
}
else
params->BUCK_capradius = 0.0;
FORCE_TRACE(fprintf(stderr,"%d: Ptypes %d-%d have cap_radius %f and cap_force %f (iterations: %d)\n",
this_node,i,j,r1,force,cnt));
}
}
BUCK_TRACE(fprintf(stderr,"%d: BUCK: Buckingham force cap imposed %f, Calculated force %f and Cap radius %f after %d iterations\n",this_node,force_cap,force,params->BUCK_capradius,cnt);
);
void
calc_non_bonded_pair_force_from_partcfg_simple(Particle *p1, Particle *p2,
double d[3], double dist,
double dist2, double force[3]){
IA_parameters *ia_params = get_ia_param(p1->p.type,p2->p.type);
double torque1[3],torque2[3];
calc_non_bonded_pair_force_from_partcfg(p1, p2, ia_params, d, dist, dist2,
force, torque1, torque2);
}
int tclprint_to_result_interrfIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE];
IA_parameters *data = get_ia_param(i, j);
sprintf(buffer,"%i",data->rf_on);
Tcl_AppendResult(interp, "inter_rf ", buffer, " ",(char *) NULL);
return TCL_OK;
}
int tclprint_to_result_comfixedIA(Tcl_Interp *interp, int i, int j)
{
char buffer[ES_DOUBLE_SPACE];
IA_parameters *data = get_ia_param(i, j);
sprintf(buffer,"%d",data->COMFIXED_flag);
Tcl_AppendResult(interp, "comfixed ", buffer, " ", (char *) NULL);
return TCL_OK;
}
int tclcommand_inter_print_non_bonded(Tcl_Interp * interp,
int part_type_a, int part_type_b)
{
IA_parameters *data, *data_sym;
Tcl_ResetResult(interp);
make_particle_type_exist(part_type_a);
make_particle_type_exist(part_type_b);
data = get_ia_param(part_type_a, part_type_b);
data_sym = get_ia_param(part_type_b, part_type_a);
if (!data || !data_sym) {
Tcl_AppendResult(interp, "particle types must be nonnegative",
(char *) NULL);
return TCL_ERROR;
}
return tclprint_to_result_NonbondedIA(interp, part_type_a, part_type_b);
}
int tclprint_to_result_hatIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_PrintDouble(interp, data->HAT_Fmax, buffer);
Tcl_AppendResult(interp, "hat ", buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->HAT_r, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
void inter_dpd_switch_off(void){
int type_a,type_b;
IA_parameters *data;
for (type_a=0;type_a<n_particle_types;type_a++){
for (type_b=0;type_b<n_particle_types;type_b++){
data=get_ia_param(type_a,type_b);
data->dpd_gamma = data->dpd_r_cut = data->dpd_wf =
data->dpd_pref1 = data->dpd_pref2 = data->dpd_tgamma =
data->dpd_tr_cut = data->dpd_twf = data->dpd_pref3 =
data->dpd_pref4 = 0.0;
}
}
}
int tclprint_to_result_cos2IA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_PrintDouble(interp, data->COS2_eps, buffer);
Tcl_AppendResult(interp, "cos2 ", buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->COS2_offset, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->COS2_w, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
int tclprint_to_result_GaussianIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_PrintDouble(interp, data->Gaussian_eps, buffer);
Tcl_AppendResult(interp, "gaussian ", buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->Gaussian_sig, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->Gaussian_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
/** Computes the negative of the LENNARD-JONES pair forces
and adds this force to the particle forces (see \ref tclcommand_inter).
@param p1 Pointer to first particle.
@param p2 Pointer to second/middle particle.
@param iaparams Parameters of interaction
@param dx change in position
@param force force on particles
@return true if bond is broken
*/
inline int calc_subt_lj_pair_force(Particle *p1, Particle *p2, Bonded_ia_parameters *iaparams, double dx[3], double force[3])
{
int i;
double fac_lj=0.0;
IA_parameters *ia_params;
double r_off, frac2, frac6;
double dist2 = sqrlen(dx);
double dist = sqrt(dist2);
if(dist >= iaparams->p.subt_lj.r)
return 1;
ia_params = get_ia_param(p1->p.type,p2->p.type);
if(dist < ia_params->LJ_cut+ia_params->LJ_offset) {
r_off = dist - ia_params->LJ_offset;
if(r_off > ia_params->LJ_capradius) {
/* normal case: resulting force/energy smaller than capping. */
frac2 = SQR(ia_params->LJ_sig/r_off);
frac6 = frac2*frac2*frac2;
fac_lj = 48.0 * ia_params->LJ_eps * frac6*(frac6 - 0.5) / (r_off * dist);
}
else if(dist > 0.0) {
/* capped part of lj potential. */
frac2 = SQR(ia_params->LJ_sig/ia_params->LJ_capradius);
frac6 = frac2*frac2*frac2;
fac_lj = 48.0 * ia_params->LJ_eps * frac6*(frac6 - 0.5) / (ia_params->LJ_capradius * dist);
// #ifdef CONFIGTEMP
// extern double configtemp[2];
// int numfac = 0;
// if (p1->p.configtemp) numfac+=1;
// if (p2->p.configtemp) numfac+=1;
// configtemp[0] -= numfac*SQR(48.0 * ia_params->LJ_eps * frac6*(frac6 - 0.5) / r_off);
// configtemp[1] -= numfac*24.0 * ia_params->LJ_eps * frac6*(-22.0*frac6+5.0) / (SQR(r_off));
// #endif
}
}
for(i=0;i<3;i++)
force[i] = -fac_lj*dx[i];
ONEPART_TRACE(if(p1->p.identity==check_id) fprintf(stderr,"%d: OPT: SUBT_LJ f = (%.3e,%.3e,%.3e) with part id=%d at dist %f fac_lj %.3e\n",this_node,p1->f.f[0],p1->f.f[1],p1->f.f[2],p2->p.identity,sqrt(dist2),fac_lj));
ONEPART_TRACE(if(p2->p.identity==check_id) fprintf(stderr,"%d: OPT: SUBT_LJ f = (%.3e,%.3e,%.3e) with part id=%d at dist %f fac_lj %.3e\n",this_node,p2->f.f[0],p2->f.f[1],p2->f.f[2],p1->p.identity,sqrt(dist2),fac_lj));
return 0;
}
void inter_dpd_update_params(double pref_scale)
{
int type_a,type_b;
IA_parameters *data;
for (type_a=0;type_a<n_particle_types;type_a++){
for (type_b=0;type_b<n_particle_types;type_b++){
data=get_ia_param(type_a,type_b);
if ( (data->dpd_r_cut != 0) || (data->dpd_tr_cut != 0) ) {
data->dpd_pref2*=pref_scale;
data->dpd_pref4*=pref_scale;
}
}
}
}
int tclprint_to_result_softIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_PrintDouble(interp, data->soft_a, buffer);
Tcl_AppendResult(interp, "soft-sphere ", buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->soft_n, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->soft_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->soft_offset, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
int tclprint_to_result_comforceIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE];
IA_parameters *data = get_ia_param(i, j);
sprintf(buffer,"%d",data->COMFORCE_flag);
Tcl_AppendResult(interp, "comforce ", buffer, " ", (char *) NULL);
sprintf(buffer,"%d",data->COMFORCE_dir);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->COMFORCE_force, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->COMFORCE_fratio, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
void calc_comfixed()
{
Particle *p;
int i, np, c;
Cell *cell;
IA_parameters *ia_params;
int t0;
int j;
double fsum0[3], type_mass;
for (t0=0; t0<n_particle_types; t0++) {
ia_params = get_ia_param(t0,t0);
if(ia_params->COMFIXED_flag == 1) {
type_mass=0.0;
for(j = 0; j < 3; j++) {
fsum0[j]= 0.;
}
for (c = 0; c < local_cells.n; c++) {
cell = local_cells.cell[c];
p = cell->part;
np = cell->n;
for(i = 0; i < np; i++) {
if(p[i].p.type==t0) {
type_mass += PMASS(p[i]);
for(j = 0; j < 3; j++) {
fsum0[j] += p[i].f.f[j];
}
}
}
}
for (c = 0; c < local_cells.n; c++) {
cell = local_cells.cell[c];
p = cell->part;
np = cell->n;
for(i = 0; i < np; i++) {
if(p[i].p.type==t0) {
for(j = 0; j < 3; j++) {
p[i].f.f[j] -= fsum0[j]/type_mass*PMASS(p[i]);
}
}
}
}
}
}
}
void inter_dpd_init(){
extern double temperature;
int type_a,type_b;
IA_parameters *data;
for (type_a=0;type_a<n_particle_types;type_a++){
for (type_b=0;type_b<n_particle_types;type_b++){
data=get_ia_param(type_a,type_b);
if ( (data->dpd_r_cut != 0) || (data->dpd_tr_cut != 0) ) {
data->dpd_pref1=data->dpd_gamma/time_step;
data->dpd_pref2=sqrt(24.0*temperature*data->dpd_gamma/time_step);
data->dpd_pref3=data->dpd_tgamma/time_step;
data->dpd_pref4=sqrt(24.0*temperature*data->dpd_tgamma/time_step);
}
}
}
}
int tclprint_to_result_morseIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_PrintDouble(interp, data->MORSE_eps, buffer);
Tcl_AppendResult(interp, "morse ", buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->MORSE_alpha, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->MORSE_rmin, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->MORSE_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->MORSE_capradius, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
/** calculate ljcos2_capradius from force_cap */
void calc_ljcos2_cap_radii()
{
/* do not compute cap radii if force capping is "individual" */
if( force_cap != -1.0){
int i,j,cnt=0;
IA_parameters *params;
double force=0.0, rad=0.0, step, frac2, frac6;
for(i=0; i<n_particle_types; i++) {
for(j=0; j<n_particle_types; j++) {
params = get_ia_param(i,j);
if(force_cap > 0.0 && params->LJCOS2_eps > 0.0) {
/* I think we have to solve this numerically... and very crude as well */
cnt=0;
rad = params->LJCOS2_sig;
step = -0.1 * params->LJCOS2_sig;
force=0.0;
while(step != 0) {
frac2 = SQR(params->LJCOS2_sig/rad);
frac6 = frac2*frac2*frac2;
if (rad < params->LJCOS2_rchange) {
force = 48.0 * params->LJCOS2_eps * frac6*(frac6 - 0.5)/rad;
}
else {
force = 0;
}
if((step < 0 && force_cap < force) || (step > 0 && force_cap > force)) {
step = - (step/2.0);
}
if(fabs(force-force_cap) < 1.0e-6) step=0;
rad += step; cnt++;
}
params->LJCOS2_capradius = rad;
}
else {
params->LJCOS2_capradius = 0.0;
}
FORCE_TRACE(fprintf(stderr,"%d: Ptypes %d-%d have cap_radius %f and cap_force %f (iterations: %d)\n",
this_node,i,j,rad,force,cnt));
}
}
}
}
/** calculate lj_capradius from force_cap */
void calc_ljgen_cap_radii()
{
/* do not compute cap radii if force capping is "individual" */
if( force_cap != -1.0){
int i,j,cnt=0;
IA_parameters *params;
double force=0.0, rad=0.0, step, frac;
for(i=0; i<n_particle_types; i++) {
for(j=0; j<n_particle_types; j++) {
params = get_ia_param(i,j);
if(force_cap > 0.0 && params->LJGEN_eps > 0.0) {
/* I think we have to solve this numerically... and very crude as well */
cnt=0;
rad = params->LJGEN_sig;
step = -0.1 * params->LJGEN_sig;
force=0.0;
while(step != 0) {
frac = params->LJGEN_sig/rad;
force = params->LJGEN_eps
#ifdef LJGEN_SOFTCORE
* params->LJGEN_lambda
#endif
* (params->LJGEN_b1 * params->LJGEN_a1 * pow(frac, params->LJGEN_a1)
- params->LJGEN_b2 * params->LJGEN_a2 * pow(frac, params->LJGEN_a2))/rad;
if((step < 0 && force_cap < force) || (step > 0 && force_cap > force)) {
step = - (step/2.0);
}
if(fabs(force-force_cap) < 1.0e-6) step=0;
rad += step; cnt++;
}
params->LJGEN_capradius = rad;
}
else {
params->LJGEN_capradius = 0.0;
}
FORCE_TRACE(fprintf(stderr,"%d: Ptypes %d-%d have cap_radius %f and cap_force %f (iterations: %d)\n",
this_node,i,j,rad,force,cnt));
}
}
}
}
void calc_morse_cap_radii()
{
/* do not compute cap radii if force capping is "individual" */
if( force_cap != -1.0){
int i,j,cnt=0;
IA_parameters *params;
double force=0.0, rad=0.0, step, add1, add2;
for(i=0; i<n_particle_types; i++) {
for(j=0; j<n_particle_types; j++) {
params = get_ia_param(i,j);
if(force_cap > 0.0 && params->MORSE_eps > 0.0) {
/* I think we have to solve this numerically... and very crude as well */
cnt=0;
rad = params->MORSE_rmin - 0.69314719 / params->MORSE_alpha;
step = -0.1 * rad;
force=0.0;
while(step != 0) {
add1 = exp(-2.0 * params->MORSE_alpha * (rad - params->MORSE_rmin));
add2 = exp( -params->MORSE_alpha * (rad - params->MORSE_rmin));
force = -params->MORSE_eps * 2.0 * params->MORSE_alpha * (add2 - add1) / rad;
if((step < 0 && force_cap < force) || (step > 0 && force_cap > force)) {
step = - (step/2.0);
}
if(fabs(force-force_cap) < 1.0e-6) step=0;
rad += step; cnt++;
}
params->MORSE_capradius = rad;
}
else {
params->MORSE_capradius = 0.0;
}
FORCE_TRACE(fprintf(stderr,"%d: Ptypes %d-%d have cap_radius %f and cap_force %f (iterations: %d)\n",
this_node,i,j,rad,force,cnt));
}
}
}
}
int tclprint_to_result_SmStIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE+TCL_INTEGER_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_AppendResult(interp, "smooth-step ", (char *) NULL);
Tcl_PrintDouble(interp, data->SmSt_d, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
sprintf(buffer, "%d", data->SmSt_n);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->SmSt_eps, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->SmSt_k0, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->SmSt_sig, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->SmSt_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
int tclprint_to_result_BMHTFIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE+TCL_INTEGER_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_AppendResult(interp, "bmhtf-nacl ", (char *) NULL);
Tcl_PrintDouble(interp, data->BMHTF_A, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BMHTF_B, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BMHTF_C, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BMHTF_D, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BMHTF_sig, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->BMHTF_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
int tclprint_to_result_ljcosIA(Tcl_Interp *interp, int i, int j)
{
char buffer[TCL_DOUBLE_SPACE];
IA_parameters *data = get_ia_param(i, j);
Tcl_PrintDouble(interp, data->LJCOS_eps, buffer);
Tcl_AppendResult(interp, "lj-cos ", buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJCOS_sig, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJCOS_cut, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJCOS_offset, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJCOS_alfa, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJCOS_beta, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
Tcl_PrintDouble(interp, data->LJCOS_rmin, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *) NULL);
return TCL_OK;
}
/* This routine does not take the optional 2nd environment into account. */
void calc_ljangle_cap_radii()
{
if( force_cap != -1.0){
int i,j,cnt=0;
IA_parameters *params;
double force=0.0, rad=0.0, step, frac2, frac10;
for(i=0; i<n_particle_types; i++) {
for(j=0; j<n_particle_types; j++) {
params = get_ia_param(i,j);
if(force_cap > 0.0 && params->LJANGLE_eps > 0.0) {
/* I think we have to solve this numerically... and very crude as well */
cnt=0;
rad = params->LJANGLE_sig;
step = -0.1 * params->LJANGLE_sig;
force=0.0;
while(step != 0) {
frac2 = SQR(params->LJANGLE_sig/rad);
frac10 = frac2*frac2*frac2*frac2*frac2;
force = 60.0 * params->LJANGLE_eps * frac10*(frac2 - 1.0) / rad;
if((step < 0 && force_cap < force) || (step > 0 && force_cap > force)) {
step = - (step/2.0);
}
if(fabs(force-force_cap) < 1.0e-6) step=0;
rad += step; cnt++;
}
params->LJANGLE_capradius = rad;
}
else {
params->LJANGLE_capradius = 0.0;
}
FORCE_TRACE(fprintf(stderr,"%d: LJANGLE Ptypes %d-%d have cap_radius %f and cap_force %f (iterations: %d)\n",
this_node,i,j,rad,force,cnt));
}
}
}
}
