diff options
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 53 |
1 files changed, 9 insertions, 44 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index bf30d299..74075503 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -85,20 +85,6 @@ const char *str_prflag(enum prflag flag) } -/* Returns dp(gauss)/dr at "r" */ -static double gaussian_fraction_gradient(double r, double R) -{ - const double ng = 2.6; - const double sig = R/ng; - - /* If the Ewald sphere isn't within the profile, the gradient is zero */ - if ( r < -R ) return 0.0; - if ( r > +R ) return 0.0; - - return exp(-pow(r/sig, 2.0)/2.0) / (sig*sqrt(2.0*M_PI)); -} - - /* Returns dp(sph)/dr at "r" */ static double sphere_fraction_gradient(double r, double pr) { @@ -130,14 +116,10 @@ static double partiality_gradient(double r, double pr, case PMODEL_UNITY: return 0.0; - case PMODEL_SCSPHERE: + case PMODEL_XSPHERE: A = sphere_fraction_gradient(r, pr)/D; return 4.0*pr*A/3.0; - case PMODEL_SCGAUSSIAN: - A = gaussian_fraction_gradient(r, pr)/D; - return 4.0*pr*A/3.0; - } } @@ -152,19 +134,6 @@ static double sphere_fraction_rgradient(double r, double R) } -static double gaussian_fraction_rgradient(double r, double R) -{ - const double ng = 2.6; - const double sig = R/ng; - - /* If the Ewald sphere isn't within the profile, the gradient is zero */ - if ( r < -R ) return 0.0; - if ( r > +R ) return 0.0; - - return -(ng*r/(sqrt(2.0*M_PI)*R*R))*exp(-r*r/(2.0*sig*sig)); -} - - static double volume_fraction_rgradient(double r, double pr, PartialityModel pmodel) { @@ -173,12 +142,9 @@ static double volume_fraction_rgradient(double r, double pr, case PMODEL_UNITY : return 1.0; - case PMODEL_SCSPHERE : + case PMODEL_XSPHERE : return sphere_fraction_rgradient(r, pr); - case PMODEL_SCGAUSSIAN : - return gaussian_fraction_rgradient(r, pr); - default : ERROR("No pmodel in volume_fraction_rgradient!\n"); return 1.0; @@ -194,12 +160,9 @@ static double volume_fraction(double rlow, double rhigh, double pr, case PMODEL_UNITY : return 1.0; - case PMODEL_SCSPHERE : + case PMODEL_XSPHERE : return sphere_fraction(rlow, rhigh, pr); - case PMODEL_SCGAUSSIAN : - return gaussian_fraction(rlow, rhigh, pr); - default : ERROR("No pmodel in volume_fraction!\n"); return 1.0; @@ -212,12 +175,14 @@ static double volume_fraction(double rlow, double rhigh, double pr, double gradient(Crystal *cr, int k, Reflection *refl, PartialityModel pmodel) { double glow, ghigh; - double rlow, rhigh, p; + double rlow, rhigh; struct image *image = crystal_get_image(cr); double R = crystal_get_profile_radius(cr); double gr; - get_partial(refl, &rlow, &rhigh, &p); + /* FIXME ! */ + rlow = 0.0; + rhigh = 0.0; if ( k == GPARAM_R ) { @@ -607,7 +572,7 @@ static void write_residual_graph(Crystal *cr, const RefList *full) bsx, bsy, bsz, csx, csy, csz); update_predictions(cr); - calculate_partialities(cr, PMODEL_SCSPHERE); + calculate_partialities(cr, PMODEL_XSPHERE); res = residual(cr, full, 0, &n, NULL); fprintf(fh, "%i %e %e %i\n", i, asx, res, n); } @@ -616,7 +581,7 @@ static void write_residual_graph(Crystal *cr, const RefList *full) bsx, bsy, bsz, csx, csy, csz); update_predictions(cr); - calculate_partialities(cr, PMODEL_SCSPHERE); + calculate_partialities(cr, PMODEL_XSPHERE); fclose(fh); } |