diff options
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 67 |
1 files changed, 15 insertions, 52 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index 4c16f2d8..e971f96a 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -83,24 +83,17 @@ static double partiality_gradient(double r, double profile_radius, case PMODEL_UNITY: return 0.0; - case PMODEL_SPHERE: - dqdr = 1.0 / (2.0*profile_radius); - return dpdq(r, profile_radius) * dqdr; - - case PMODEL_GAUSSIAN: - /* FIXME: Get a proper gradient */ - dqdr = 1.0 / (2.0*profile_radius); - return dpdq(r, profile_radius) * dqdr; - - case PMODEL_THIN: - return -(2.0*r)/(profile_radius*profile_radius); - case PMODEL_SCSPHERE: dqdr = 1.0 / (2.0*profile_radius); dpsphdr = dpdq(r, profile_radius) * dqdr; A = (dpsphdr/D) - p*pow(rlow-rhigh, -2.0); return 4.0*profile_radius*A/3.0; + case PMODEL_SCGAUSSIAN: + /* FIXME: Get a proper gradient */ + dqdr = 1.0 / (2.0*profile_radius); + return dpdq(r, profile_radius) * dqdr; + } } @@ -117,18 +110,16 @@ static double partiality_rgradient(double r, double profile_radius, case PMODEL_UNITY: return 0.0; - case PMODEL_SPHERE: + case PMODEL_SCSPHERE: + /* FIXME: wrong (?) */ dqdrad = -0.5 * r / (profile_radius * profile_radius); return dpdq(r, profile_radius) * dqdrad; - case PMODEL_GAUSSIAN: + case PMODEL_SCGAUSSIAN: /* FIXME: Get a proper gradient */ dqdrad = -0.5 * r / (profile_radius * profile_radius); return dpdq(r, profile_radius) * dqdrad; - case PMODEL_THIN: - return 2.0*r*r*pow(profile_radius, -3.0); - } } @@ -206,18 +197,16 @@ double p_gradient(Crystal *cr, int k, Reflection *refl, PartialityModel pmodel) case PMODEL_UNITY: return 0.0; - case PMODEL_GAUSSIAN: + case PMODEL_SCSPHERE: gr = partiality_rgradient(rlow, r, pmodel); gr -= partiality_rgradient(rhigh, r, pmodel); return gr; - case PMODEL_SPHERE: + case PMODEL_SCGAUSSIAN: gr = partiality_rgradient(rlow, r, pmodel); gr -= partiality_rgradient(rhigh, r, pmodel); return gr; - case PMODEL_THIN: - return 2.0*rlow*rlow/(r*r*r); } } @@ -226,15 +215,14 @@ double p_gradient(Crystal *cr, int k, Reflection *refl, PartialityModel pmodel) default: case PMODEL_UNITY: - case PMODEL_THIN: return 0.0; - case PMODEL_GAUSSIAN: - case PMODEL_SPHERE: - return (ds*glow + ds*ghigh) / 2.0; - case PMODEL_SCSPHERE: return 0.0; /* FIXME */ + + case PMODEL_SCGAUSSIAN: + return (ds*glow + ds*ghigh) / 2.0; /* FIXME: Wrong */ + } } @@ -277,28 +265,6 @@ double p_gradient(Crystal *cr, int k, Reflection *refl, PartialityModel pmodel) } -/* Return the gradient of Lorentz factor wrt parameter 'k' given the current - * status of 'image'. */ -double l_gradient(Crystal *cr, int k, Reflection *refl, PartialityModel pmodel) -{ - double ds; - signed int hs, ks, ls; - double L; - - /* L has a non-zero gradient only for div in sphere or gaussian model */ - if ( (pmodel != PMODEL_SPHERE) - && (pmodel != PMODEL_GAUSSIAN) ) return 0.0; - if ( k != REF_DIV ) return 0.0; - - get_symmetric_indices(refl, &hs, &ks, &ls); - - ds = 2.0 * resolution(crystal_get_cell(cr), hs, ks, ls); - - L = get_lorentz(refl); - return -ds*L*L / LORENTZ_SCALE; -} - - static void apply_cell_shift(UnitCell *cell, int k, double shift) { double asx, asy, asz; @@ -564,10 +530,7 @@ static double pr_iterate(Crystal *cr, const RefList *full, /* Calculate all gradients for this reflection */ for ( k=0; k<NUM_PARAMS; k++ ) { - double gr; - gr = p_gradient(cr, k, refl, pmodel) * l; - gr += l_gradient(cr, k, refl, pmodel) * p; - gradients[k] = gr; + gradients[k] = p_gradient(cr, k, refl, pmodel) * l; } for ( k=0; k<NUM_PARAMS; k++ ) { |