From 1c2b23cd7b2e6b5f0070f06b7e5b728c90ccea29 Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Fri, 25 Jul 2025 19:28:43 -0400 Subject: [PATCH 1/5] adaptive integration for cylinder using qr heuristic --- sasmodels/models/cylinderp.c | 104 + sasmodels/models/cylinderp.py | 251 + sasmodels/models/lib/adaptive.c | 11213 ++++++++++++++++++++++++++++++ 3 files changed, 11568 insertions(+) create mode 100644 sasmodels/models/cylinderp.c create mode 100644 sasmodels/models/cylinderp.py create mode 100644 sasmodels/models/lib/adaptive.c diff --git a/sasmodels/models/cylinderp.c b/sasmodels/models/cylinderp.c new file mode 100644 index 00000000..e47ca2c9 --- /dev/null +++ b/sasmodels/models/cylinderp.c @@ -0,0 +1,104 @@ +static double +form_volume(double radius, double length) +{ + return M_PI*radius*radius*length; +} + +static double +_fq(double qab, double qc, double radius, double length) +{ + return sas_2J1x_x(qab*radius) * sas_sinx_x(qc*0.5*length); +} + +static double +radius_from_excluded_volume(double radius, double length) +{ + return 0.5*cbrt(0.75*radius*(2.0*radius*length + + (radius + length)*(M_PI*radius + length))); +} + +static double +radius_from_volume(double radius, double length) +{ + return cbrt(M_PI*radius*radius*length/M_4PI_3); +} + +static double +radius_from_diagonal(double radius, double length) +{ + return sqrt(radius*radius + 0.25*length*length); +} + +static double +radius_effective(int mode, double radius, double length) +{ + switch (mode) { + default: + case 1: + return radius_from_excluded_volume(radius, length); + case 2: + return radius_from_volume(radius, length); + case 3: + return radius; + case 4: + return 0.5*length; + case 5: + return (radius < 0.5*length ? radius : 0.5*length); + case 6: + return (radius > 0.5*length ? radius : 0.5*length); + case 7: + return radius_from_diagonal(radius,length); + } +} + + +static void +Fq(double q, + double *F1, + double *F2, + double sld, + double solvent_sld, + double radius, + double length) +{ + // translate a point in [-1,1] to a point in [0, pi/2] + const double zm = M_PI_4; + const double zb = M_PI_4; + + double total_F1 = 0.0; + double total_F2 = 0.0; + + double qr = q*(radius > length ? radius : length); + double *w, *z; + int n = gauss_weights(qr, &w, &z); + for (int i=0; i + # Various values for R_eff, depending on mode + r_effs = [ + 0., + 0.5*(0.75*radius*(2.0*radius*length + + (radius + length)*(pi*radius + length)))**(1./3.), + (0.75*radius**2*length)**(1./3.), + radius, + length/2., + min(radius, length/2.), + max(radius, length/2.), + np.sqrt(4*radius**2 + length**2)/2., + ] + tests.extend([ + ({'radius_effective_mode': 0}, q, F, Fsq, r_effs[0], V, Vr), + ({'radius_effective_mode': 1}, q, F, Fsq, r_effs[1], V, Vr), + ({'radius_effective_mode': 2}, q, F, Fsq, r_effs[2], V, Vr), + ({'radius_effective_mode': 3}, q, F, Fsq, r_effs[3], V, Vr), + ({'radius_effective_mode': 4}, q, F, Fsq, r_effs[4], V, Vr), + ({'radius_effective_mode': 5}, q, F, Fsq, r_effs[5], V, Vr), + ({'radius_effective_mode': 6}, q, F, Fsq, r_effs[6], V, Vr), + ({'radius_effective_mode': 7}, q, F, Fsq, r_effs[7], V, Vr), + ]) + +# Test Reff and volume with default model parameters +_extend_with_reff_tests(parameters[2][2], parameters[3][2]) +del _extend_with_reff_tests + +# ADDED by: RKH ON: 18Mar2016 renamed sld's etc diff --git a/sasmodels/models/lib/adaptive.c b/sasmodels/models/lib/adaptive.c new file mode 100644 index 00000000..bd4a0f50 --- /dev/null +++ b/sasmodels/models/lib/adaptive.c @@ -0,0 +1,11213 @@ +// Created by Andrew Jackson on 4/23/07 + +#ifdef GAUSS_N +# undef GAUSS_N +# undef GAUSS_Z +# undef GAUSS_W +#endif +#define GAUSS_N 76 +#define GAUSS_Z Gauss76Z +#define GAUSS_W Gauss76Wt + +// Gaussians +constant double Gauss76Wt[76] = { + .00126779163408536, //0 + .00294910295364247, + .00462793522803742, + .00629918049732845, + .00795984747723973, + .00960710541471375, + .0112381685696677, + .0128502838475101, + .0144407317482767, + .0160068299122486, + .0175459372914742, //10 + .0190554584671906, + .020532847967908, + .0219756145344162, + .0233813253070112, + .0247476099206597, + .026072164497986, + .0273527555318275, + .028587223650054, + .029773487255905, + .0309095460374916, //20 + .0319934843404216, + .0330234743977917, + .0339977794120564, + .0349147564835508, + .0357728593807139, + .0365706411473296, + .0373067565423816, + .0379799643084053, + .0385891292645067, + .0391332242205184, //30 + .0396113317090621, + .0400226455325968, + .040366472122844, + .0406422317102947, + .0408494593018285, + .040987805464794, + .0410570369162294, + .0410570369162294, + .040987805464794, + .0408494593018285, //40 + .0406422317102947, + .040366472122844, + .0400226455325968, + .0396113317090621, + .0391332242205184, + .0385891292645067, + .0379799643084053, + .0373067565423816, + .0365706411473296, + .0357728593807139, //50 + .0349147564835508, + .0339977794120564, + .0330234743977917, + .0319934843404216, + .0309095460374916, + .029773487255905, + .028587223650054, + .0273527555318275, + .026072164497986, + .0247476099206597, //60 + .0233813253070112, + .0219756145344162, + .020532847967908, + .0190554584671906, + .0175459372914742, + .0160068299122486, + .0144407317482767, + .0128502838475101, + .0112381685696677, + .00960710541471375, //70 + .00795984747723973, + .00629918049732845, + .00462793522803742, + .00294910295364247, + .00126779163408536 //75 (indexed from 0) +}; + +constant double Gauss76Z[76] = { + -.999505948362153, //0 + -.997397786355355, + -.993608772723527, + -.988144453359837, + -.981013938975656, + -.972229228520377, + -.961805126758768, + -.949759207710896, + -.936111781934811, + -.92088586125215, + -.904107119545567, //10 + -.885803849292083, + -.866006913771982, + -.844749694983342, + -.822068037328975, + -.7980001871612, + -.77258672828181, + -.74587051350361, + -.717896592387704, + -.688712135277641, + -.658366353758143, //20 + -.626910417672267, + -.594397368836793, + -.560882031601237, + -.526420920401243, + -.491072144462194, + -.454895309813726, + -.417951418780327, + -.380302767117504, + -.342012838966962, + -.303146199807908, //30 + -.263768387584994, + -.223945802196474, + -.183745593528914, + -.143235548227268, + -.102483975391227, + -.0615595913906112, + -.0205314039939986, + .0205314039939986, + .0615595913906112, + .102483975391227, //40 + .143235548227268, + .183745593528914, + .223945802196474, + .263768387584994, + .303146199807908, + .342012838966962, + .380302767117504, + .417951418780327, + .454895309813726, + .491072144462194, //50 + .526420920401243, + .560882031601237, + .594397368836793, + .626910417672267, + .658366353758143, + .688712135277641, + .717896592387704, + .74587051350361, + .77258672828181, + .7980001871612, //60 + .822068037328975, + .844749694983342, + .866006913771982, + .885803849292083, + .904107119545567, + .92088586125215, + .936111781934811, + .949759207710896, + .961805126758768, + .972229228520377, //70 + .981013938975656, + .988144453359837, + .993608772723527, + .997397786355355, + .999505948362153 //75 +}; + +// Generated by sasmodels.gengauss.gengauss(500) + +#ifdef GAUSS_N +# undef GAUSS_N +# undef GAUSS_Z +# undef GAUSS_W +#endif +#define GAUSS_N 500 +#define GAUSS_Z Gauss500Z +#define GAUSS_W Gauss500Wt + +constant double Gauss500Wt[500]={ + 2.962364450557860e-05, + 6.895707281791116e-05, + 1.083460286937404e-04, + 1.477357747700011e-04, + 1.871207158564209e-04, + 2.264985887109888e-04, + 2.658676532622232e-04, + 3.052262942691012e-04, + 3.445729352095938e-04, + 3.839060141358958e-04, + 4.232239754797495e-04, + 4.625252670006160e-04, + 5.018083384642759e-04, + 5.410716410674521e-04, + 5.803136271950050e-04, + 6.195327503018360e-04, + 6.587274648935693e-04, + 6.978962265241736e-04, + 7.370374918307137e-04, + 7.761497185724180e-04, + 8.152313656795385e-04, + 8.542808933021538e-04, + 8.932967628764972e-04, + 9.322774371650196e-04, + 9.712213803292585e-04, + 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9.826145722569035e-01, + 9.837605438479229e-01, + 9.848677558151522e-01, + 9.859361645350886e-01, + 9.869657279130641e-01, + 9.879564053849051e-01, + 9.889081579185339e-01, + 9.898209480155092e-01, + 9.906947397125084e-01, + 9.915294985827499e-01, + 9.923251917373580e-01, + 9.930817878266696e-01, + 9.937992570414846e-01, + 9.944775711142633e-01, + 9.951167033202715e-01, + 9.957166284786823e-01, + 9.962773229536412e-01, + 9.967987646553128e-01, + 9.972809330409360e-01, + 9.977238091159455e-01, + 9.981273754352636e-01, + 9.984916161049857e-01, + 9.988165167849478e-01, + 9.991020646933555e-01, + 9.993482486165864e-01, + 9.995550589335447e-01, + 9.997224876879449e-01, + 9.998505288592006e-01, + 9.999391798145371e-01, + 9.999884567522129e-01 +}; + +// Generated by sasmodels.gengauss.gengauss(5000) + +#ifdef GAUSS_N +# undef GAUSS_N +# undef GAUSS_Z +# undef GAUSS_W +#endif +#define GAUSS_N 5000 +#define GAUSS_Z Gauss5000Z +#define GAUSS_W Gauss5000Wt + +constant double Gauss5000Wt[5000]={ + 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9.999679130399564e-01, + 9.999727481315230e-01, + 9.999771885287215e-01, + 9.999812342298391e-01, + 9.999848852333429e-01, + 9.999881415378994e-01, + 9.999910031424144e-01, + 9.999934700461274e-01, + 9.999955422488499e-01, + 9.999972197516868e-01, + 9.999985025597460e-01, + 9.999993906966838e-01, + 9.999998843594127e-01 +}; + +static int +gauss_weights(double qr, double **w, double **z) +{ + if (qr < 100) { + *w = Gauss76Wt; *z = Gauss76Z; return 76; + } else if (qr < 750) { + *w = Gauss500Wt; *z = Gauss500Z; return 500; + } else { + *w = Gauss5000Wt; *z = Gauss5000Z; return 5000; + } +} \ No newline at end of file From 56630af2897f4de491f6b492dfbef48f6196a65d Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Tue, 29 Jul 2025 09:49:57 -0400 Subject: [PATCH 2/5] add core shell bicelle; fix gpu build errors (mac) --- sasmodels/models/core_shell_bicelle.c | 11 +++++++---- sasmodels/models/core_shell_bicelle.py | 2 +- sasmodels/models/cylinderp.c | 2 +- sasmodels/models/lib/adaptive.c | 2 +- 4 files changed, 10 insertions(+), 7 deletions(-) diff --git a/sasmodels/models/core_shell_bicelle.c b/sasmodels/models/core_shell_bicelle.c index bddb8d2e..b5d7df9b 100644 --- a/sasmodels/models/core_shell_bicelle.c +++ b/sasmodels/models/core_shell_bicelle.c @@ -93,16 +93,19 @@ Fq(double q, const double uplim = M_PI_4; const double halflength = 0.5*length; + double qr = q*fmax(radius+thick_radius, 2*halflength+thick_face); + constant double *w, *z; + int n = gauss_weights(qr, &w, &z); double total_F1 = 0.0; double total_F2 = 0.0; - for(int i=0;i length ? radius : length); - double *w, *z; + constant double *w, *z; int n = gauss_weights(qr, &w, &z); for (int i=0; i Date: Wed, 30 Jul 2025 10:19:16 -0400 Subject: [PATCH 3/5] adaptive integration for most shape models --- sasmodels/direct_model.py | 20 +- sasmodels/generate.py | 28 +- sasmodels/gengauss.py | 13 +- sasmodels/model_test.py | 40 ++- sasmodels/models/barbell.c | 23 +- sasmodels/models/barbell.py | 2 +- sasmodels/models/capped_cylinder.c | 23 +- sasmodels/models/capped_cylinder.py | 2 +- sasmodels/models/core_shell_bicelle.c | 5 +- .../models/core_shell_bicelle_elliptical.c | 29 +- .../models/core_shell_bicelle_elliptical.py | 2 +- ...core_shell_bicelle_elliptical_belt_rough.c | 29 +- ...ore_shell_bicelle_elliptical_belt_rough.py | 2 +- sasmodels/models/core_shell_cylinder.c | 15 +- sasmodels/models/core_shell_cylinder.py | 2 +- sasmodels/models/core_shell_ellipsoid.c | 12 +- sasmodels/models/core_shell_ellipsoid.py | 12 +- sasmodels/models/core_shell_parallelepiped.c | 24 +- sasmodels/models/core_shell_parallelepiped.py | 2 +- sasmodels/models/cylinder.c | 14 +- sasmodels/models/cylinder.py | 2 +- sasmodels/models/cylinderp.c | 104 -------- sasmodels/models/cylinderp.py | 251 ------------------ sasmodels/models/ellipsoid.c | 15 +- sasmodels/models/ellipsoid.py | 2 +- sasmodels/models/elliptical_cylinder.c | 24 +- sasmodels/models/elliptical_cylinder.py | 2 +- .../models/flexible_cylinder_elliptical.c | 11 +- .../models/flexible_cylinder_elliptical.py | 11 +- sasmodels/models/hollow_cylinder.c | 13 +- sasmodels/models/hollow_cylinder.py | 2 +- sasmodels/models/hollow_rectangular_prism.c | 24 +- sasmodels/models/hollow_rectangular_prism.py | 2 +- .../hollow_rectangular_prism_thin_walls.c | 24 +- .../hollow_rectangular_prism_thin_walls.py | 2 +- sasmodels/models/lib/adaptive.c | 82 +++--- sasmodels/models/parallelepiped.c | 24 +- sasmodels/models/parallelepiped.py | 2 +- sasmodels/models/pringle.c | 20 +- sasmodels/models/pringle.py | 2 +- sasmodels/models/rectangular_prism.c | 27 +- sasmodels/models/rectangular_prism.py | 2 +- sasmodels/models/spherical_sld.c | 3 + sasmodels/models/stacked_disks.c | 13 +- sasmodels/models/stacked_disks.py | 18 +- sasmodels/models/triaxial_ellipsoid.c | 29 +- sasmodels/models/triaxial_ellipsoid.py | 2 +- 47 files changed, 434 insertions(+), 578 deletions(-) delete mode 100644 sasmodels/models/cylinderp.c delete mode 100644 sasmodels/models/cylinderp.py diff --git a/sasmodels/direct_model.py b/sasmodels/direct_model.py index 7662e17a..2fad3406 100644 --- a/sasmodels/direct_model.py +++ b/sasmodels/direct_model.py @@ -453,14 +453,18 @@ def test_reparameterize(): except Exception: pass -def _direct_calculate(model, data, pars): +def _direct_calculate(model, data, pars, ngauss=0): from .core import build_model, load_model_info + from .generate import set_integration_size + model_info = load_model_info(model) + if ngauss != 0: + set_integration_size(model_info, ngauss) kernel = build_model(model_info) calculator = DirectModel(data, kernel) return calculator(**pars) -def Iq(model, q, dq=None, ql=None, qw=None, **pars): +def Iq(model, q, dq=None, ql=None, qw=None, ngauss=0, **pars): """ Compute I(q) for *model*. Resolution is *dq* for pinhole or *ql* and *qw* for slit geometry. Use 0 or None for infinite slits. @@ -498,16 +502,16 @@ def broadcast(v): else np.full(len(q), v) if np.isscalar(v) else _as_numpy(v)) data.dxl, data.dxw = broadcast(ql), broadcast(qw) - return _direct_calculate(model, data, pars) + return _direct_calculate(model, data, pars, ngauss=ngauss) -def Iqxy(model, qx, qy, dqx=None, dqy=None, **pars): +def Iqxy(model, qx, qy, dqx=None, dqy=None, ngauss=0, **pars): """ Compute I(qx, qy) for *model*. Resolution is *dqx* and *dqy*. See :func:`Iq` for details on model and parameters. """ from .data import Data2D data = Data2D(x=qx, y=qy, dx=dqx, dy=dqy) - return _direct_calculate(model, data, pars) + return _direct_calculate(model, data, pars, ngauss=ngauss) def Gxi(model, xi, **pars): """ @@ -528,6 +532,8 @@ def main(): if len(sys.argv) < 3: print("usage: python -m sasmodels.direct_model modelname (q|qx,qy) par=val ...") sys.exit(1) + + ngauss = 0 model = sys.argv[1] call = sys.argv[2].upper() pars = dict((k, (float(v) if not k.endswith("_pd_type") else v)) @@ -542,13 +548,13 @@ def main(): dq = dqw = dql = None #dq = [q*0.05] # 5% pinhole resolution #dqw, dql = [q*0.05], [1.0] # 5% horizontal slit resolution - print(Iq(model, [q], dq=dq, qw=dqw, ql=dql, **pars)[0]) + print(Iq(model, [q], dq=dq, qw=dqw, ql=dql, ngauss=ngauss, **pars)[0]) #print(Gxi(model, [q], **pars)[0]) elif len(values) == 2: qx, qy = values dq = None #dq = [0.005] # 5% pinhole resolution at q = 0.1 - print(Iqxy(model, [qx], [qy], dqx=dq, dqy=dq, **pars)[0]) + print(Iqxy(model, [qx], [qy], dqx=dq, dqy=dq, ngauss=ngauss, **pars)[0]) else: print("use q or qx,qy") sys.exit(1) diff --git a/sasmodels/generate.py b/sasmodels/generate.py index 7db1c3ec..55f395c6 100644 --- a/sasmodels/generate.py +++ b/sasmodels/generate.py @@ -291,13 +291,27 @@ def set_integration_size(info, n): Note: this really ought to be a method in modelinfo, but that leads to import loops. """ - if info.source and any(lib.startswith('lib/gauss') for lib in info.source): - from .gengauss import gengauss - path = joinpath(MODEL_PATH, "lib", "gauss%d.c"%n) - if not exists(path): - gengauss(n, path) - info.source = ["lib/gauss%d.c"%n if lib.startswith('lib/gauss') - else lib for lib in info.source] + from .gengauss import gengauss + + if not info.source: + return + + # Generate the integration points + path = joinpath(MODEL_PATH, "lib", f"gauss{n}.c") + if not exists(path): + # print(f"building Gaussian integration points of size {n} in {str(path)}") + gengauss(n, path) + + # Replace adaptive.c or lib/gauss.c + try: + index = info.source.index("lib/adaptive.c") + info.source[index:index+1] = [f"lib/gauss{n}.c", "lib/nonadaptive.c"] + except ValueError: + for index in range(len(info.source)-1, -1, -1): + if info.source[index].startswith("lib/gauss"): + info.source[index] = f"lib/gauss{n}.c" + break + # print("info.source is now", info.source) def format_units(units): # type: (str) -> str diff --git a/sasmodels/gengauss.py b/sasmodels/gengauss.py index a9ce027f..2ef06313 100755 --- a/sasmodels/gengauss.py +++ b/sasmodels/gengauss.py @@ -21,19 +21,18 @@ def gengauss(n, path): array_size = n with open(path, "w") as fid: - fid.write("""\ -// Generated by sasmodels.gengauss.gengauss(%d) + fid.write(f"""\ +// Generated by sasmodels.gengauss.gengauss({n}) #ifdef GAUSS_N # undef GAUSS_N # undef GAUSS_Z # undef GAUSS_W #endif -#define GAUSS_N %d -#define GAUSS_Z Gauss%dZ -#define GAUSS_W Gauss%dWt - -"""%(n, n, n, n)) +#define GAUSS_N {n} +#define GAUSS_Z Gauss{n}Z +#define GAUSS_W Gauss{n}Wt +""") if array_size != n: fid.write("// Note: using array size %d so that it is a multiple of 4\n\n"%array_size) diff --git a/sasmodels/model_test.py b/sasmodels/model_test.py index ef9b079b..2a67c9ef 100755 --- a/sasmodels/model_test.py +++ b/sasmodels/model_test.py @@ -579,6 +579,31 @@ def _build_test(test): for test in tests: yield _build_test(test) +def _generate_target_values(modelname, ngauss=0): + from .generate import set_integration_size + + model_info = load_model_info(modelname) + if ngauss != 0: + set_integration_size(model_info, ngauss) + model = build_model(model_info, platform="dll", dtype="d") + + for pars, q, Iq in model_info.tests: + qin = q + if isinstance(Iq, float): + q, Iq = [q], [Iq] + if isinstance(q[0], tuple): + qx, qy = zip(*q) + q_vectors = [np.array(qx), np.array(qy)] + else: + q_vectors = [np.array(q)] + kernel = model.make_kernel(q_vectors) + target = np.array(Iq) + actual = call_kernel(kernel, pars) + if True or (actual != target).any(): + print("Test:", modelname, pars) + print(f" q = ", qin) + print(f" current => [{', '.join(f'{v:.15g}' for v in target)}]") + print(f" ngauss={ngauss} => [{', '.join(f'{v:.15g}' for v in actual)}]") def main(): # type: () -> int @@ -601,6 +626,11 @@ def main(): help="Engines on which to run the test. " "Valid values are opencl, cuda, dll, and all. " "Defaults to all if no value is given") + parser.add_argument("-t", "--targets", action="store_true", + help="Generate target values for test.") + parser.add_argument("--ngauss", type=int, default=10000, + help="Number of gauss points to use in integration for " + "target values. Warning: this is very slow the first time.") parser.add_argument("models", nargs="*", help="The names of the models to be tested. " "If the first model is 'all', then all but the listed " @@ -630,9 +660,13 @@ def main(): print("unknown engine " + opts.engine) return 1 - runner = TestRunner(verbosity=opts.verbose, **test_args) - result = runner.run(make_suite(loaders, opts.models)) - return 1 if result.failures or result.errors else 0 + if opts.targets: + for model in opts.models: + _generate_target_values(model, ngauss=opts.ngauss) + else: + runner = TestRunner(verbosity=opts.verbose, **test_args) + result = runner.run(make_suite(loaders, opts.models)) + return 1 if result.failures or result.errors else 0 if __name__ == "__main__": diff --git a/sasmodels/models/barbell.c b/sasmodels/models/barbell.c index 87f1553e..c1344d0f 100644 --- a/sasmodels/models/barbell.c +++ b/sasmodels/models/barbell.c @@ -19,13 +19,18 @@ _bell_kernel(double qab, double qc, double h, double radius_bell, const double m = radius_bell*qc; // cos argument slope const double b = (half_length+h)*qc; // cos argument intercept const double qab_r = radius_bell*qab; // Q*R*sin(theta) + + const double qr_max = fmax(qab_r, m); + constant double *w, *z; + int n = gauss_weights(qr_max, &w, &z); + double total = 0.0; - for (int i = 0; i < GAUSS_N; i++){ - const double t = GAUSS_Z[i]*zm + zb; + for (int i = 0; i < n; i++){ + const double t = z[i]*zm + zb; const double radical = 1.0 - t*t; const double bj = sas_2J1x_x(qab_r*sqrt(radical)); const double Fq = cos(m*t + b) * radical * bj; - total += GAUSS_W[i] * Fq; + total += w[i] * Fq; } // translate dx in [-1,1] to dx in [lower,upper] const double integral = total*zm; @@ -110,21 +115,25 @@ Fq(double q,double *F1, double *F2, double sld, double solvent_sld, const double h = sqrt(square(radius_bell) - square(radius)); const double half_length = 0.5*length; + const double qr_max = q*fmax(radius, half_length); + constant double *w, *z; + int n = gauss_weights(qr_max, &w, &z); + // translate a point in [-1,1] to a point in [0, pi/2] const double zm = M_PI_4; const double zb = M_PI_4; double total_F1 = 0.0; double total_F2 = 0.0; - for (int i = 0; i < GAUSS_N; i++){ - const double theta = GAUSS_Z[i]*zm + zb; + for (int i = 0; i < n; i++){ + const double theta = z[i]*zm + zb; double sin_theta, cos_theta; // slots to hold sincos function output SINCOS(theta, sin_theta, cos_theta); const double qab = q*sin_theta; const double qc = q*cos_theta; const double Aq = _fq(qab, qc, h, radius_bell, radius, half_length); // scale by sin_theta for spherical coord integration - total_F1 += GAUSS_W[i] * Aq * sin_theta; - total_F2 += GAUSS_W[i] * Aq * Aq * sin_theta; + total_F1 += w[i] * Aq * sin_theta; + total_F2 += w[i] * Aq * Aq * sin_theta; } // translate dx in [-1,1] to dx in [lower,upper] const double form_avg = total_F1 * zm; diff --git a/sasmodels/models/barbell.py b/sasmodels/models/barbell.py index d7f3d307..4f3fbcb7 100644 --- a/sasmodels/models/barbell.py +++ b/sasmodels/models/barbell.py @@ -117,7 +117,7 @@ ] # pylint: enable=bad-whitespace, line-too-long -source = ["lib/polevl.c", "lib/sas_J1.c", "lib/gauss76.c", "barbell.c"] +source = ["lib/polevl.c", "lib/sas_J1.c", "lib/adaptive.c", "barbell.c"] valid = "radius_bell >= radius" have_Fq = True radius_effective_modes = [ diff --git a/sasmodels/models/capped_cylinder.c b/sasmodels/models/capped_cylinder.c index c792574c..80c23a18 100644 --- a/sasmodels/models/capped_cylinder.c +++ b/sasmodels/models/capped_cylinder.c @@ -26,13 +26,18 @@ _cap_kernel(double qab, double qc, double h, double radius_cap, const double m = radius_cap*qc; // cos argument slope const double b = (half_length+h)*qc; // cos argument intercept const double qab_r = radius_cap*qab; // Q*R*sin(theta) + + const double qr_max = fmax(qab_r, m); + constant double *w, *z; + int n = gauss_weights(qr_max, &w, &z); + double total = 0.0; - for (int i=0; i [0, 1] const double m = 0.5; const double b = 0.5; double total_F1 = 0.0; //initialize intergral double total_F2 = 0.0; //initialize intergral - for(int i=0;i 0.5*length ? radius : 0.5*length); - case 7: - return radius_from_diagonal(radius,length); - } -} - - -static void -Fq(double q, - double *F1, - double *F2, - double sld, - double solvent_sld, - double radius, - double length) -{ - // translate a point in [-1,1] to a point in [0, pi/2] - const double zm = M_PI_4; - const double zb = M_PI_4; - - double total_F1 = 0.0; - double total_F2 = 0.0; - - double qr = q*(radius > length ? radius : length); - constant double *w, *z; - int n = gauss_weights(qr, &w, &z); - for (int i=0; i - # Various values for R_eff, depending on mode - r_effs = [ - 0., - 0.5*(0.75*radius*(2.0*radius*length - + (radius + length)*(pi*radius + length)))**(1./3.), - (0.75*radius**2*length)**(1./3.), - radius, - length/2., - min(radius, length/2.), - max(radius, length/2.), - np.sqrt(4*radius**2 + length**2)/2., - ] - tests.extend([ - ({'radius_effective_mode': 0}, q, F, Fsq, r_effs[0], V, Vr), - ({'radius_effective_mode': 1}, q, F, Fsq, r_effs[1], V, Vr), - ({'radius_effective_mode': 2}, q, F, Fsq, r_effs[2], V, Vr), - ({'radius_effective_mode': 3}, q, F, Fsq, r_effs[3], V, Vr), - ({'radius_effective_mode': 4}, q, F, Fsq, r_effs[4], V, Vr), - ({'radius_effective_mode': 5}, q, F, Fsq, r_effs[5], V, Vr), - ({'radius_effective_mode': 6}, q, F, Fsq, r_effs[6], V, Vr), - ({'radius_effective_mode': 7}, q, F, Fsq, r_effs[7], V, Vr), - ]) - -# Test Reff and volume with default model parameters -_extend_with_reff_tests(parameters[2][2], parameters[3][2]) -del _extend_with_reff_tests - -# ADDED by: RKH ON: 18Mar2016 renamed sld's etc diff --git a/sasmodels/models/ellipsoid.c b/sasmodels/models/ellipsoid.c index b91b0b51..6ac42a18 100644 --- a/sasmodels/models/ellipsoid.c +++ b/sasmodels/models/ellipsoid.c @@ -64,18 +64,23 @@ Fq(double q, // u = sin, du = cos dT // i(h) = int_0^1 Phi^2(h a sqrt(1 + u^2(v^2-1)) du const double v_square_minus_one = square(radius_polar/radius_equatorial) - 1.0; + + const double qr_max = q*fmax(radius_polar,radius_equatorial); + constant double *w, *z; + int n = gauss_weights(qr_max, &w, &z); + // translate a point in [-1,1] to a point in [0, 1] - // const double u = GAUSS_Z[i]*(upper-lower)/2 + (upper+lower)/2; + // const double u = z[i]*(upper-lower)/2 + (upper+lower)/2; const double zm = 0.5; const double zb = 0.5; double total_F2 = 0.0; double total_F1 = 0.0; - for (int i=0;i Date: Wed, 30 Jul 2025 16:19:23 +0000 Subject: [PATCH 4/5] [pre-commit.ci lite] apply automatic fixes for ruff linting errors --- sasmodels/model_test.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/sasmodels/model_test.py b/sasmodels/model_test.py index 2a67c9ef..4d0ca340 100755 --- a/sasmodels/model_test.py +++ b/sasmodels/model_test.py @@ -601,7 +601,7 @@ def _generate_target_values(modelname, ngauss=0): actual = call_kernel(kernel, pars) if True or (actual != target).any(): print("Test:", modelname, pars) - print(f" q = ", qin) + print(" q = ", qin) print(f" current => [{', '.join(f'{v:.15g}' for v in target)}]") print(f" ngauss={ngauss} => [{', '.join(f'{v:.15g}' for v in actual)}]") From 615df7145463540bd8a2e0f2958e8810dd5d3dd4 Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Wed, 30 Jul 2025 14:54:04 -0400 Subject: [PATCH 5/5] use sasmodels.compare -seed= for reproducibile -sets --- sasmodels/compare.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/sasmodels/compare.py b/sasmodels/compare.py index 081e2589..57370c75 100755 --- a/sasmodels/compare.py +++ b/sasmodels/compare.py @@ -80,7 +80,7 @@ def __call__(self, **par: float) -> np.ndarray: ... === model parameters === -preset*/-random[=seed] preset or random parameters - -sets=n generates n random datasets with the seed given by -random=seed + -sets=n generates n random datasets using -seed=seed -pars/-nopars* prints the parameter set or not -sphere[=150] set up spherical integration over theta/phi using n points -mono*/-poly suppress or allow polydispersity on generated parameters @@ -1023,7 +1023,7 @@ def plot_models(opts, result, limits=None, setnum=0): '2d', '1d', 'sesans', # Parameter set - 'preset', 'random', 'random=', 'sets=', + 'preset', 'random', 'random=', 'sets=', 'seed=', 'nopars', 'pars', 'sphere', 'sphere=', # integrate over a sphere in 2d with n points 'poly', 'mono', @@ -1227,6 +1227,7 @@ def parse_opts(argv): elif arg.startswith('-res='): opts['res'] = arg[5:] elif arg.startswith('-noise='): opts['noise'] = float(arg[7:]) elif arg.startswith('-sets='): opts['sets'] = int(arg[6:]) + elif arg.startswith('-seed='): opts['seed'] = int(arg[6:]) elif arg.startswith('-accuracy='): opts['accuracy'] = arg[10:] elif arg.startswith('-cutoff='): opts['cutoff'] = arg[8:] elif arg.startswith('-title='): opts['title'] = arg[7:]