Changeset 9ee2756 in sasmodels


Ignore:
Timestamp:
Oct 19, 2017 12:31:30 PM (7 years ago)
Author:
Paul Kienzle <pkienzle@…>
Branches:
master, core_shell_microgels, magnetic_model, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests
Children:
2c108a3
Parents:
94f4543
Message:

simplify kernel wrapper code and combine OpenCL with DLL in one file

Files:
1 deleted
3 edited

Legend:

Unmodified
Added
Removed

  • doc/developer/calculator.rst

    r870a2f4 r9ee2756  
    77 
    88This document describes the layer between the form factor kernels and the 
    9 model calculator which implements the polydispersity and magnetic SLD 
     9model calculator which implements the dispersity and magnetic SLD 
    1010calculations.  There are three separate implementations of this layer, 
    1111:mod:`kernelcl` for OpenCL, which operates on a single Q value at a time, 
    … …  
    1414 
    1515Each implementation provides three different calls *Iq*, *Iqxy* and *Imagnetic* 
    16 for 1-D, 2-D and 2-D magnetic kernels respectively. 
    17  
    18 The C code is defined in *kernel_iq.c* and *kernel_iq.cl* for DLL and OpenCL 
    19 respectively.  The kernel call looks as follows:: 
     16for 1-D, 2-D and 2-D magnetic kernels respectively. The C code is defined 
     17in *kernel_iq.c*, with the minor differences between OpenCL and DLL handled 
     18by #ifdef statements. 
     19 
     20The kernel call looks as follows:: 
    2021 
    2122  kernel void KERNEL_NAME( 
    2223      int nq,                  // Number of q values in the q vector 
    23       int pd_start,            // Starting position in the polydispersity loop 
    24       int pd_stop,             // Ending position in the polydispersity loop 
    25       ProblemDetails *details, // Polydispersity info 
     24      int pd_start,            // Starting position in the dispersity loop 
     25      int pd_stop,             // Ending position in the dispersity loop 
     26      ProblemDetails *details, // dispersity info 
    2627      double *values,          // Value and weights vector 
    2728      double *q,               // q or (qx,qy) vector 
    2829      double *result,          // returned I(q), with result[nq] = pd_weight 
    29       double cutoff)           // polydispersity weight cutoff 
     30      double cutoff)           // dispersity weight cutoff 
    3031 
    3132The details for OpenCL and the python loop are slightly different, but these 
    … …  
    3435*nq* indicates the number of q values that will be calculated. 
    3536 
    36 The *pd_start* and *pd_stop* parameters set the range of the polydispersity 
    37 loop to compute for the current kernel call.   Give a polydispersity 
     37The *pd_start* and *pd_stop* parameters set the range of the dispersity 
     38loop to compute for the current kernel call.   Give a dispersity 
    3839calculation with 30 weights for length and 30 weights for radius for example, 
    3940there are a total of 900 calls to the form factor required to compute the 
    … …  
    4243the length index to 3 and the radius index to 10 for a position of 3*30+10=100, 
    4344and could then proceed to position 200.  This allows us to interrupt the 
    44 calculation in the middle of a long polydispersity loop without having to 
     45calculation in the middle of a long dispersity loop without having to 
    4546do special tricks with the C code.  More importantly, it stops the OpenCL 
    4647kernel in a reasonable time; because the GPU is used by the operating 
    … …  
    4950 
    5051The *ProblemDetails* structure is a direct map of the 
    51 :class:`details.CallDetails` buffer.  This indicates which parameters are 
    52 polydisperse, and where in the values vector the values and weights can be 
    53 found.  For each polydisperse parameter there is a parameter id, the length 
    54 of the polydispersity loop for that parameter, the offset of the parameter 
     52:class:`details.CallDetails` buffer.  This indicates which parameters have 
     53dispersity, and where in the values vector the values and weights can be 
     54found.  For each parameter with dispersity there is a parameter id, the length 
     55of the dispersity loop for that parameter, the offset of the parameter 
    5556values in the pd value and pd weight vectors and the 'stride' from one index 
    5657to the next, which is used to translate between the position in the 
    57 polydispersity loop and the particular parameter indices.  The *num_eval* 
    58 field is the total size of the polydispersity loop.  *num_weights* is the 
     58dispersity loop and the particular parameter indices.  The *num_eval* 
     59field is the total size of the dispersity loop.  *num_weights* is the 
    5960number of elements in the pd value and pd weight vectors.  *num_active* is 
    60 the number of non-trivial pd loops (polydisperse parameters should be ordered 
    61 by decreasing pd vector length, with a length of 1 meaning no polydispersity). 
     61the number of non-trivial pd loops (parameters with dispersity should be ordered 
     62by decreasing pd vector length, with a length of 1 meaning no dispersity). 
    6263Oriented objects in 2-D need a cos(theta) spherical correction on the angular 
    6364variation in order to preserve the 'surface area' of the weight distribution. 
    … …  
    7273*(Mx, My, Mz)*.  Sample magnetization is translated from *(M, theta, phi)* 
    7374to *(Mx, My, Mz)* before the kernel is called.   After the fixed values comes 
    74 the pd value vector, with the polydispersity values for each parameter 
     75the pd value vector, with the dispersity values for each parameter 
    7576stacked one after the other.  The order isn't important since the location 
    7677for each parameter is stored in the *pd_offset* field of the *ProblemDetails* 
    … …  
    7879values, the pd weight vector is stored, with the same configuration as the 
    7980pd value vector.  Note that the pd vectors can contain values that are not 
    80 in the polydispersity loop; this is used by :class:`mixture.MixtureKernel` 
     81in the dispersity loop; this is used by :class:`mixture.MixtureKernel` 
    8182to make it easier to call the various component kernels. 
    8283 
    … …  
    8788 
    8889The *results* vector contains one slot for each of the *nq* values, plus 
    89 one extra slot at the end for the current polydisperse normalization.  This 
    90 is required when the polydispersity loop is broken across several kernel 
    91 calls. 
     90one extra slot at the end for the weight normalization accumulated across 
     91all points in the dispersity mesh.  This is required when the dispersity 
     92loop is broken across several kernel calls. 
    9293 
    9394*cutoff* is a importance cutoff so that points which contribute negligibly 
    … …  
    9798 
    9899- USE_OPENCL is defined if running in opencl 
    99 - MAX_PD is the maximum depth of the polydispersity loop [model specific] 
     100- MAX_PD is the maximum depth of the dispersity loop [model specific] 
    100101- NUM_PARS is the number of parameter values in the kernel.  This may be 
    101102  more than the number of parameters if some of the parameters are vector 
    102103  values. 
    103104- NUM_VALUES is the number of fixed values, which defines the offset in the 
    104   value list to the polydisperse value and weight vectors. 
     105  value list to the dispersity value and weight vectors. 
    105106- NUM_MAGNETIC is the number of magnetic SLDs 
    106107- MAGNETIC_PARS is a comma separated list of the magnetic SLDs, indicating 
    107108  their locations in the values vector. 
    108 - MAGNETIC_PAR0 to MAGNETIC_PAR2 are the first three magnetic parameter ids 
    109   so we can hard code the setting of magnetic values if there are only a 
    110   few of them. 
     109- MAGNETIC_PAR1, ... are the first three magnetic parameter ids so we can 
     110  hard code the setting of magnetic values if there are only a few of them. 
    111111- KERNEL_NAME is the name of the function being declared 
    112112- PARAMETER_TABLE is the declaration of the parameters to the kernel: 
    … …  
    152152    Cylinder2D:: 
    153153 
    154         #define CALL_IQ(q, i, var) Iqxy(q[2*i], q[2*i+1], \ 
     154        #define CALL_IQ(q, i, var) Iqxy(qa, qc, \ 
    155155        var.length, \ 
    156156        var.radius, \ 
    157157        var.sld, \ 
    158         var.sld_solvent, \ 
    159         var.theta, \ 
    160         var.phi) 
     158        var.sld_solvent) 
    161159 
    162160- CALL_VOLUME(var) is similar, but for calling the form volume:: 
    … …  
    182180        #define INVALID(var) constrained(var.p1, var.p2, var.p3) 
    183181 
    184 Our design supports a limited number of polydispersity loops, wherein 
    185 we need to cycle through the values of the polydispersity, calculate 
     182Our design supports a limited number of dispersity loops, wherein 
     183we need to cycle through the values of the dispersity, calculate 
    186184the I(q, p) for each combination of parameters, and perform a normalized 
    187185weighted sum across all the weights.  Parameters may be passed to the 
    188 underlying calculation engine as scalars or vectors, but the polydispersity 
     186underlying calculation engine as scalars or vectors, but the dispersity 
    189187calculator treats the parameter set as one long vector. 
    190188 
    191 Let's assume we have 8 parameters in the model, with two polydisperse.  Since 
    192 this is a 1-D model the orientation parameters won't be used:: 
     189Let's assume we have 8 parameters in the model, two of which allow dispersity. 
     190Since this is a 1-D model the orientation parameters won't be used:: 
    193191 
    194192    0: scale        {scl = constant} 
    … …  
    196194    2: radius       {r = vector of 10pts} 
    197195    3: length       {l = vector of 30pts} 
    198     4: sld          {s = constant/(radius**2*length)} 
     196    4: sld          {s1 = constant/(radius**2*length)} 
    199197    5: sld_solvent  {s2 = constant} 
    200198    6: theta        {not used} 
    … …  
    202200 
    203201This generates the following call to the kernel.  Note that parameters 4 and 
    204 5 are treated as polydisperse even though they are not --- this is because 
     2025 are treated as having dispersity even though they don't --- this is because 
    205203it is harmless to do so and simplifies the looping code:: 
    206204 
    … …  
    218216        pd_offset = {10, 0, 31, 32}   // *length* starts at index 10 in weights 
    219217        pd_stride = {1, 30, 300, 300} // cumulative product of pd length 
    220         num_eval = 300   // 300 values in the polydispersity loop 
     218        num_eval = 300   // 300 values in the dispersity loop 
    221219        num_weights = 42 // 42 values in the pd vector 
    222220        num_active = 2   // only the first two pd are active 
    … …  
    225223 
    226224    values = { scl, bkg,                                  // universal 
    227                r, l, s, s2, theta, phi,                   // kernel pars 
     225               r, l, s1, s2, theta, phi,                  // kernel pars 
    228226               in spin, out spin, spin angle,             // applied magnetism 
    229                mx s, my s, mz s, mx s2, my s2, mz s2,     // magnetic slds 
     227               mx s1, my s1, mz s1, mx s2, my s2, mz s2,  // magnetic slds 
    230228               r0, .., r9, l0, .., l29, s, s2,            // pd values 
    231229               r0, .., r9, l0, .., l29, s, s2}            // pd weights 
    … …  
    235233    result = {r1, ..., r130, pd_norm, x } 
    236234 
    237 The polydisperse parameters are stored in as an array of parameter 
    238 indices, one for each polydisperse parameter, stored in pd_par[n]. 
    239 Non-polydisperse parameters do not appear in this array. Each polydisperse 
     235The dispersity parameters are stored in as an array of parameter 
     236indices, one for each parameter, stored in pd_par[n]. Parameters which do 
     237not support dispersity do not appear in this array. Each dispersity 
    240238parameter has a weight vector whose length is stored in pd_length[n]. 
    241239The weights are stored in a contiguous vector of weights for all 
    … …  
    243241in pd_offset[n].  The values corresponding to the weights are stored 
    244242together in a separate weights[] vector, with offset stored in 
    245 par_offset[pd_par[n]]. Polydisperse parameters should be stored in 
     243par_offset[pd_par[n]]. Dispersity parameters should be stored in 
    246244decreasing order of length for highest efficiency. 
    247245 
    248 We limit the number of polydisperse dimensions to MAX_PD (currently 4), 
    249 though some models may have fewer if they have fewer polydisperse 
     246We limit the number of dispersity dimensions to MAX_PD (currently 4), 
     247though some models may have fewer if they have fewer dispersity 
    250248parameters.  The main reason for the limit is to reduce code size. 
    251 Each additional polydisperse parameter requires a separate polydispersity 
    252 loop.  If more than 4 levels of polydispersity are needed, then kernel_iq.c 
    253 and kernel_iq.cl will need to be extended. 
     249Each additional dispersity parameter requires a separate dispersity 
     250loop.  If more than 4 levels of dispersity are needed, then we need to 
     251switch to a monte carlo importance sampling algorithm with better 
     252performance for high-dimensional integrals. 
    254253 
    255254Constraints between parameters are not supported.  Instead users will 
    … …  
    262261theta since the polar coordinates normalization is tied to this parameter. 
    263262 
    264 If there is no polydispersity we pretend that it is polydisperisty with one 
    265 parameter, pd_start=0 and pd_stop=1.  We may or may not short circuit the 
    266 calculation in this case, depending on how much time it saves. 
     263If there is no dispersity we pretend that we have a disperisty mesh over 
     264a single parameter with a single point in the distribution, giving 
     265pd_start=0 and pd_stop=1. 
    267266 
    268267The problem details structure could be allocated and sent in as an integer 
    269268array using the read-only flag.  This would allow us to copy it once per fit 
    270269along with the weights vector, since features such as the number of 
    271 polydisperity elements per pd parameter or the coordinated won't change 
    272 between function evaluations.  A new parameter vector must be sent for 
    273 each I(q) evaluation.  This is not currently implemented, and would require 
    274 some resturcturing of the :class:`sasview_model.SasviewModel` interface. 
    275  
    276 The results array will be initialized to zero for polydispersity loop 
     270disperity points per pd parameter won't change between function evaluations. 
     271A new parameter vector must be sent for each I(q) evaluation.  This is 
     272not currently implemented, and would require some resturcturing of 
     273the :class:`sasview_model.SasviewModel` interface. 
     274 
     275The results array will be initialized to zero for dispersity loop 
    277276entry zero, and preserved between calls to [start, stop] so that the 
    278277results accumulate by the time the loop has completed.  Background and 
    … …  
    295294 
    296295This will require accumulated error for each I(q) value to be preserved 
    297 between kernel calls to implement this fully.  The kernel_iq.c code, which 
    298 loops over q for each parameter set in the polydispersity loop, will need 
    299 also need the accumalation vector. 
     296between kernel calls to implement this fully.  The *kernel_iq.c* code, which 
     297loops over q for each parameter set in the dispersity loop, will also need 
     298the accumulation vector. 

  • sasmodels/generate.py

    r8698a0d r9ee2756  
    167167import string 
    168168from zlib import crc32 
     169from inspect import currentframe, getframeinfo 
    169170 
    170171import numpy as np  # type: ignore 
    … …  
    685686    # Load templates and user code 
    686687    kernel_header = load_template('kernel_header.c') 
    687     dll_code = load_template('kernel_iq.c') 
    688     ocl_code = load_template('kernel_iq.cl') 
    689     #ocl_code = load_template('kernel_iq_local.cl') 
     688    kernel_code = load_template('kernel_iq.c') 
    690689    user_code = [(f, open(f).read()) for f in model_sources(model_info)] 
     690 
     691    # What kind of 2D model do we need? 
     692    xy_mode = ('qa' if not _have_Iqxy(user_code) and not isinstance(model_info.Iqxy, str) 
     693               else 'qac' if not partable.is_asymmetric 
     694               else 'qabc') 
    691695 
    692696    # Build initial sources 
    … …  
    713717 
    714718    # Define the parameter table 
    715     # TODO: plug in current line number 
    716     source.append('#line 716 "sasmodels/generate.py"') 
     719    lineno = getframeinfo(currentframe()).lineno + 2 
     720    source.append('#line %d "sasmodels/generate.py"'%lineno) 
     721    #source.append('introduce breakage in generate to test lineno reporting') 
    717722    source.append("#define PARAMETER_TABLE \\") 
    718723    source.append("\\\n".join(p.as_definition() 
    … …  
    733738    pars = ",".join(["_q"] + model_refs) 
    734739    call_iq = "#define CALL_IQ(_q, _v) Iq(%s)" % pars 
    735     if _have_Iqxy(user_code) or isinstance(model_info.Iqxy, str): 
    736         if partable.is_asymmetric: 
    737             pars = ",".join(["_qa", "_qb", "_qc"] + model_refs) 
    738             call_iqxy = "#define CALL_IQ_ABC(_qa,_qb,_qc,_v) Iqxy(%s)" % pars 
    739             clear_iqxy = "#undef CALL_IQ_ABC" 
    740         else: 
    741             pars = ",".join(["_qa", "_qc"] + model_refs) 
    742             call_iqxy = "#define CALL_IQ_AC(_qa,_qc,_v) Iqxy(%s)" % pars 
    743             clear_iqxy = "#undef CALL_IQ_AC" 
    744     else: 
     740    if xy_mode == 'qabc': 
     741        pars = ",".join(["_qa", "_qb", "_qc"] + model_refs) 
     742        call_iqxy = "#define CALL_IQ_ABC(_qa,_qb,_qc,_v) Iqxy(%s)" % pars 
     743        clear_iqxy = "#undef CALL_IQ_ABC" 
     744    elif xy_mode == 'qac': 
     745        pars = ",".join(["_qa", "_qc"] + model_refs) 
     746        call_iqxy = "#define CALL_IQ_AC(_qa,_qc,_v) Iqxy(%s)" % pars 
     747        clear_iqxy = "#undef CALL_IQ_AC" 
     748    else:  # xy_mode == 'qa' 
    745749        pars = ",".join(["_qa"] + model_refs) 
    746750        call_iqxy = "#define CALL_IQ_A(_qa,_v) Iq(%s)" % pars 
    … …  
    761765    # TODO: allow mixed python/opencl kernels? 
    762766 
    763     ocl = kernels(ocl_code, call_iq, call_iqxy, clear_iqxy, model_info.name) 
    764     dll = kernels(dll_code, call_iq, call_iqxy, clear_iqxy, model_info.name) 
     767    ocl = kernels(kernel_code, call_iq, call_iqxy, clear_iqxy, model_info.name) 
     768    dll = kernels(kernel_code, call_iq, call_iqxy, clear_iqxy, model_info.name) 
    765769    result = { 
    766770        'dll': '\n'.join(source+dll[0]+dll[1]+dll[2]), 

  • sasmodels/kernel_iq.c

    r94f4543 r9ee2756  
    1  
    21/* 
    32    ########################################################## 
    … …  
    1110    ########################################################## 
    1211*/ 
     12 
     13// NOTE: the following macros are defined in generate.py: 
     14// 
     15//  MAX_PD : the maximum number of dispersity loops allowed 
     16//  NUM_PARS : the number of parameters in the parameter table 
     17//  NUM_VALUES : the number of values to skip at the start of the 
     18//      values array before you get to the dispersity values. 
     19//  NUM_MAGNETIC : the number of magnetic parameters 
     20//  PARAMETER_TABLE : list of parameter declarations used to create the 
     21//      ParameterTable type. 
     22//  KERNEL_NAME : model_Iq, model_Iqxy or model_Imagnetic.  This code is 
     23//      included three times, once for each kernel type. 
     24//  MAGNETIC_PARS : a comma-separated list of indices to the sld 
     25//      parameters in the parameter table. 
     26//  MAGNETIC_PAR1, ... : the first few indices of slds in the parameter table. 
     27//  MAGNETIC : defined when the magnetic kernel is being instantiated 
     28//  CALL_VOLUME(table) : call the form volume function 
     29//  CALL_IQ(q, table) : call the Iq function for 1D calcs. 
     30//  CALL_IQ_A(q, table) : call the Iq function with |q| for 2D data. 
     31//  CALL_IQ_AC(qa, qc, table) : call the Iqxy function for symmetric shapes 
     32//  CALL_IQ_ABC(qa, qc, table) : call the Iqxy function for asymmetric shapes 
     33//  INVALID(table) : test if the current point is feesible to calculate.  This 
     34//      will be defined in the kernel definition file. 
    1335 
    1436#ifndef _PAR_BLOCK_ // protected block so we can include this code twice. 
    … …  
    3860#endif // _PAR_BLOCK_ 
    3961 
    40  
    41 #if defined(MAGNETIC) && NUM_MAGNETIC>0 
     62#if defined(MAGNETIC) && NUM_MAGNETIC > 0 
     63// ===== Helper functions for magnetism ===== 
    4264 
    4365// Return value restricted between low and high 
    … …  
    6385} 
    6486 
     87// Compute the magnetic sld 
    6588static double mag_sld(double qx, double qy, double p, 
    6689                       double mx, double my, double sld) 
    … …  
    6992    return sld + perp*p; 
    7093} 
    71 //#endif // MAGNETIC 
    72  
    73 // TODO: way too hackish 
    74 // For the 1D kernel, CALL_IQ_[A,AC,ABC] and MAGNETIC are not defined 
    75 // so view_direct *IS NOT* included 
    76 // For the 2D kernel, CALL_IQ_[A,AC,ABC] is defined but MAGNETIC is not 
    77 // so view_direct *IS* included 
    78 // For the magnetic kernel, CALL_IQ_[A,AC,ABC] is defined, but so is MAGNETIC 
    79 // so view_direct *IS NOT* included 
    80 #else // !MAGNETIC 
    81  
    82 // ===== Implement jitter in orientation ===== 
     94 
     95#endif 
     96 
     97// ===== Helper functions for orientation and jitter ===== 
     98 
    8399// To change the definition of the angles, run explore/angles.py, which 
    84100// uses sympy to generate the equations. 
    85101 
    86 #if defined(CALL_IQ_AC) // oriented symmetric 
    87 static double 
    88 view_direct(double qx, double qy, 
    89              double theta, double phi, 
    90              ParameterTable table) 
     102#if !defined(_QAC_SECTION) && defined(CALL_IQ_AC) 
     103#define _QAC_SECTION 
     104 
     105typedef struct { 
     106    double R31, R32; 
     107} QACRotation; 
     108 
     109// Fill in the rotation matrix R from the view angles (theta, phi) and the 
     110// jitter angles (dtheta, dphi).  This matrix can be applied to all of the 
     111// (qx, qy) points in the image to produce R*[qx,qy]' = [qa,qc]' 
     112static void 
     113qac_rotation( 
     114    QACRotation *rotation, 
     115    double theta, double phi, 
     116    double dtheta, double dphi) 
    91117{ 
    92118    double sin_theta, cos_theta; 
    93119    double sin_phi, cos_phi; 
    94120 
    95     // reverse view 
     121    // reverse view matrix 
    96122    SINCOS(theta*M_PI_180, sin_theta, cos_theta); 
    97123    SINCOS(phi*M_PI_180, sin_phi, cos_phi); 
    98     const double qa = qx*cos_phi*cos_theta + qy*sin_phi*cos_theta; 
    99     const double qb = -qx*sin_phi + qy*cos_phi; 
    100     const double qc = qx*sin_theta*cos_phi + qy*sin_phi*sin_theta; 
    101  
    102     // reverse jitter after view 
    103     SINCOS(table.theta*M_PI_180, sin_theta, cos_theta); 
    104     SINCOS(table.phi*M_PI_180, sin_phi, cos_phi); 
    105     const double dqc = qa*sin_theta - qb*sin_phi*cos_theta + qc*cos_phi*cos_theta; 
    106  
     124    const double V11 = cos_phi*cos_theta; 
     125    const double V12 = sin_phi*cos_theta; 
     126    const double V21 = -sin_phi; 
     127    const double V22 = cos_phi; 
     128    const double V31 = sin_theta*cos_phi; 
     129    const double V32 = sin_phi*sin_theta; 
     130 
     131    // reverse jitter matrix 
     132    SINCOS(dtheta*M_PI_180, sin_theta, cos_theta); 
     133    SINCOS(dphi*M_PI_180, sin_phi, cos_phi); 
     134    const double J31 = sin_theta; 
     135    const double J32 = -sin_phi*cos_theta; 
     136    const double J33 = cos_phi*cos_theta; 
     137 
     138    // reverse matrix 
     139    rotation->R31 = J31*V11 + J32*V21 + J33*V31; 
     140    rotation->R32 = J31*V12 + J32*V22 + J33*V32; 
     141} 
     142 
     143// Apply the rotation matrix returned from qac_rotation to the point (qx,qy), 
     144// returning R*[qx,qy]' = [qa,qc]' 
     145static double 
     146qac_apply( 
     147    QACRotation rotation, 
     148    double qx, double qy, 
     149    double *qa_out, double *qc_out) 
     150{ 
     151    const double dqc = rotation.R31*qx + rotation.R32*qy; 
    107152    // Indirect calculation of qab, from qab^2 = |q|^2 - qc^2 
    108153    const double dqa = sqrt(-dqc*dqc + qx*qx + qy*qy); 
    109154 
    110     return CALL_IQ_AC(dqa, dqc, table); 
    111 } 
    112  
    113 #elif defined(CALL_IQ_ABC) // oriented asymmetric 
    114  
    115 static double 
    116 view_direct(double qx, double qy, 
    117              double theta, double phi, double psi, 
    118              ParameterTable table) 
    119 { 
    120     double sin_theta, cos_theta; 
    121     double sin_phi, cos_phi; 
    122     double sin_psi, cos_psi; 
    123  
    124     // reverse view 
    125     SINCOS(theta*M_PI_180, sin_theta, cos_theta); 
    126     SINCOS(phi*M_PI_180, sin_phi, cos_phi); 
    127     SINCOS(psi*M_PI_180, sin_psi, cos_psi); 
    128     const double qa = qx*(-sin_phi*sin_psi + cos_phi*cos_psi*cos_theta) + qy*(sin_phi*cos_psi*cos_theta + sin_psi*cos_phi); 
    129     const double qb = qx*(-sin_phi*cos_psi - sin_psi*cos_phi*cos_theta) + qy*(-sin_phi*sin_psi*cos_theta + cos_phi*cos_psi); 
    130     const double qc = qx*sin_theta*cos_phi + qy*sin_phi*sin_theta; 
    131  
    132     // reverse jitter after view 
    133     SINCOS(table.theta*M_PI_180, sin_theta, cos_theta); 
    134     SINCOS(table.phi*M_PI_180, sin_phi, cos_phi); 
    135     SINCOS(table.psi*M_PI_180, sin_psi, cos_psi); 
    136     const double dqa = qa*cos_psi*cos_theta + qb*(sin_phi*sin_theta*cos_psi + sin_psi*cos_phi) + qc*(sin_phi*sin_psi - sin_theta*cos_phi*cos_psi); 
    137     const double dqb = -qa*sin_psi*cos_theta + qb*(-sin_phi*sin_psi*sin_theta + cos_phi*cos_psi) + qc*(sin_phi*cos_psi + sin_psi*sin_theta*cos_phi); 
    138     const double dqc = qa*sin_theta - qb*sin_phi*cos_theta + qc*cos_phi*cos_theta; 
    139  
    140     return CALL_IQ_ABC(dqa, dqb, dqc, table); 
    141 } 
    142 /* TODO: use precalculated jitter for faster 2D calcs on DLL. 
     155    *qa_out = dqa; 
     156    *qc_out = dqc; 
     157} 
     158#endif // _QAC_SECTION 
     159 
     160#if !defined(_QABC_SECTION) && defined(CALL_IQ_ABC) 
     161#define _QABC_SECTION 
     162 
     163typedef struct { 
     164    double R11, R12; 
     165    double R21, R22; 
     166    double R31, R32; 
     167} QABCRotation; 
     168 
     169// Fill in the rotation matrix R from the view angles (theta, phi, psi) and the 
     170// jitter angles (dtheta, dphi, dpsi).  This matrix can be applied to all of the 
     171// (qx, qy) points in the image to produce R*[qx,qy]' = [qa,qb,qc]' 
    143172static void 
    144 view_precalc( 
     173qabc_rotation( 
     174    QABCRotation *rotation, 
    145175    double theta, double phi, double psi, 
    146     ParameterTable table, 
    147     double *R11, double *R12, double *R21, 
    148     double *R22, double *R31, double *R32) 
     176    double dtheta, double dphi, double dpsi) 
    149177{ 
    150178    double sin_theta, cos_theta; 
    … …  
    156184    SINCOS(phi*M_PI_180, sin_phi, cos_phi); 
    157185    SINCOS(psi*M_PI_180, sin_psi, cos_psi); 
    158     const double V11 = sin_phi*sin_psi + cos_phi*cos_psi*cos_theta; 
    159     const double V12 = sin_phi*cos_psi*cos_theta - sin_psi*cos_phi; 
    160     const double V21 = -sin_phi*cos_psi + sin_psi*cos_phi*cos_theta; 
    161     const double V22 = sin_phi*sin_psi*cos_theta + cos_phi*cos_psi; 
     186    const double V11 = -sin_phi*sin_psi + cos_phi*cos_psi*cos_theta; 
     187    const double V12 = sin_phi*cos_psi*cos_theta + sin_psi*cos_phi; 
     188    const double V21 = -sin_phi*cos_psi - sin_psi*cos_phi*cos_theta; 
     189    const double V22 = -sin_phi*sin_psi*cos_theta + cos_phi*cos_psi; 
    162190    const double V31 = sin_theta*cos_phi; 
    163191    const double V32 = sin_phi*sin_theta; 
    164192 
    165193    // reverse jitter matrix 
    166     SINCOS(table.theta*M_PI_180, sin_theta, cos_theta); 
    167     SINCOS(table.phi*M_PI_180, sin_phi, cos_phi); 
    168     SINCOS(table.psi*M_PI_180, sin_psi, cos_psi); 
     194    SINCOS(dtheta*M_PI_180, sin_theta, cos_theta); 
     195    SINCOS(dphi*M_PI_180, sin_phi, cos_phi); 
     196    SINCOS(dpsi*M_PI_180, sin_psi, cos_psi); 
    169197    const double J11 = cos_psi*cos_theta; 
    170     const double J12 = sin_phi*sin_theta*cos_psi - sin_psi*cos_phi; 
    171     const double J13 = -sin_phi*sin_psi - sin_theta*cos_phi*cos_psi; 
    172     const double J21 = sin_psi*cos_theta; 
    173     const double J22 = sin_phi*sin_psi*sin_theta + cos_phi*cos_psi; 
    174     const double J23 = sin_phi*cos_psi - sin_psi*sin_theta*cos_phi; 
     198    const double J12 = sin_phi*sin_theta*cos_psi + sin_psi*cos_phi; 
     199    const double J13 = sin_phi*sin_psi - sin_theta*cos_phi*cos_psi; 
     200    const double J21 = -sin_psi*cos_theta; 
     201    const double J22 = -sin_phi*sin_psi*sin_theta + cos_phi*cos_psi; 
     202    const double J23 = sin_phi*cos_psi + sin_psi*sin_theta*cos_phi; 
    175203    const double J31 = sin_theta; 
    176204    const double J32 = -sin_phi*cos_theta; 
    … …  
    178206 
    179207    // reverse matrix 
    180     *R11 = J11*V11 + J12*V21 + J13*V31; 
    181     *R12 = J11*V12 + J12*V22 + J13*V32; 
    182     *R21 = J21*V11 + J22*V21 + J23*V31; 
    183     *R22 = J21*V12 + J22*V22 + J23*V32; 
    184     *R31 = J31*V11 + J32*V21 + J33*V31; 
    185     *R32 = J31*V12 + J32*V22 + J33*V32; 
    186 } 
    187  
     208    rotation->R11 = J11*V11 + J12*V21 + J13*V31; 
     209    rotation->R12 = J11*V12 + J12*V22 + J13*V32; 
     210    rotation->R21 = J21*V11 + J22*V21 + J23*V31; 
     211    rotation->R22 = J21*V12 + J22*V22 + J23*V32; 
     212    rotation->R31 = J31*V11 + J32*V21 + J33*V31; 
     213    rotation->R32 = J31*V12 + J32*V22 + J33*V32; 
     214} 
     215 
     216// Apply the rotation matrix returned from qabc_rotation to the point (qx,qy), 
     217// returning R*[qx,qy]' = [qa,qb,qc]' 
    188218static double 
    189 view_apply(double qx, double qy, 
    190     double R11, double R12, double R21, double R22, double R31, double R32, 
    191     ParameterTable table) 
    192 { 
    193     const double dqa = R11*qx + R12*qy; 
    194     const double dqb = R21*qx + R22*qy; 
    195     const double dqc = R31*qx + R32*qy; 
    196  
    197     CALL_IQ_ABC(dqa, dqb, dqc, table); 
    198 } 
    199 */ 
    200 #endif 
    201  
    202 #endif // !MAGNETIC 
     219qabc_apply( 
     220    QABCRotation rotation, 
     221    double qx, double qy, 
     222    double *qa_out, double *qb_out, double *qc_out) 
     223{ 
     224    *qa_out = rotation.R11*qx + rotation.R12*qy; 
     225    *qb_out = rotation.R21*qx + rotation.R22*qy; 
     226    *qc_out = rotation.R31*qx + rotation.R32*qy; 
     227} 
     228 
     229#endif // _QABC_SECTION 
     230 
     231 
     232// ==================== KERNEL CODE ======================== 
    203233 
    204234kernel 
    … …  
    214244    ) 
    215245{ 
     246#ifdef USE_OPENCL 
     247  // who we are and what element we are working with 
     248  const int q_index = get_global_id(0); 
     249  if (q_index >= nq) return; 
     250#else 
     251  // Define q_index here so that debugging statements can be written to work 
     252  // for both OpenCL and DLL using: 
     253  //    if (q_index == 0) {printf(...);} 
     254  int q_index = 0; 
     255#endif 
     256 
    216257  // Storage for the current parameter values.  These will be updated as we 
    217258  // walk the polydispersity cube. 
    … …  
    225266  #endif 
    226267 
    227   // TODO: could precompute these outside of the kernel. 
    228268  // Interpret polarization cross section. 
    229269  //     up_frac_i = values[NUM_PARS+2]; 
    230270  //     up_frac_f = values[NUM_PARS+3]; 
    231271  //     up_angle = values[NUM_PARS+4]; 
     272  // TODO: could precompute more magnetism parameters before calling the kernel. 
    232273  double spins[4]; 
    233274  double cos_mspin, sin_mspin; 
    … …  
    235276  SINCOS(-values[NUM_PARS+4]*M_PI_180, sin_mspin, cos_mspin); 
    236277#endif // MAGNETIC 
    237  
    238 #if defined(CALL_IQ_AC) // oriented symmetric 
    239   const double theta = values[details->theta_par+2]; 
    240   const double phi = values[details->theta_par+3]; 
    241 #elif defined(CALL_IQ_ABC) // oriented asymmetric 
    242   const double theta = values[details->theta_par+2]; 
    243   const double phi = values[details->theta_par+3]; 
    244   const double psi = values[details->theta_par+4]; 
    245 #endif 
    246278 
    247279  // Fill in the initial variables 
    … …  
    253285  for (int i=0; i < NUM_PARS; i++) { 
    254286    local_values.vector[i] = values[2+i]; 
    255 //printf("p%d = %g\n",i, local_values.vector[i]); 
     287//if (q_index==0) printf("p%d = %g\n",i, local_values.vector[i]); 
    256288  } 
    257 //printf("NUM_VALUES:%d  NUM_PARS:%d  MAX_PD:%d\n", NUM_VALUES, NUM_PARS, MAX_PD); 
    258 //printf("start:%d  stop:%d\n", pd_start, pd_stop); 
    259  
    260   double pd_norm = (pd_start == 0 ? 0.0 : result[nq]); 
    261   if (pd_start == 0) { 
    262     #ifdef USE_OPENMP 
    263     #pragma omp parallel for 
    264     #endif 
    265     for (int q_index=0; q_index < nq; q_index++) result[q_index] = 0.0; 
     289//if (q_index==0) printf("NUM_VALUES:%d  NUM_PARS:%d  MAX_PD:%d\n", NUM_VALUES, NUM_PARS, MAX_PD); 
     290//if (q_index==0) printf("start:%d  stop:%d\n", pd_start, pd_stop); 
     291 
     292  // If pd_start is zero that means that we are starting a new calculation, 
     293  // and must initialize the result to zero.  Otherwise, we are restarting 
     294  // the calculation from somewhere in the middle of the dispersity mesh, 
     295  // and we update the value rather than reset it. Similarly for the 
     296  // normalization factor, which is stored as the final value in the 
     297  // results vector (one past the number of q values). 
     298  // 
     299  // The code differs slightly between opencl and dll since opencl is only 
     300  // seeing one q value (stored in the variable "this_result") while the dll 
     301  // version must loop over all q. 
     302  #ifdef USE_OPENCL 
     303    double pd_norm = (pd_start == 0 ? 0.0 : result[nq]); 
     304    double this_result = (pd_start == 0 ? 0.0 : result[q_index]); 
     305  #else // !USE_OPENCL 
     306    double pd_norm = (pd_start == 0 ? 0.0 : result[nq]); 
     307    if (pd_start == 0) { 
     308      #ifdef USE_OPENMP 
     309      #pragma omp parallel for 
     310      #endif 
     311      for (int q_index=0; q_index < nq; q_index++) result[q_index] = 0.0; 
     312    } 
     313//if (q_index==0) printf("start %d %g %g\n", pd_start, pd_norm, result[0]); 
     314#endif // !USE_OPENCL 
     315 
     316 
     317// ====== macros to set up the parts of the loop ======= 
     318/* 
     319Based on the level of the loop, uses C preprocessor magic to construct 
     320level-specific looping variables, including these from loop level 3: 
     321 
     322  int n3 : length of loop for mesh level 3 
     323  int i3 : current position in the loop for level 3, which is calculated 
     324       from a combination of pd_start, pd_stride[3] and pd_length[3]. 
     325  int p3 : is the index into the parameter table for mesh level 3 
     326  double v3[] : pointer into dispersity array to values for loop 3 
     327  double w3[] : pointer into dispersity array to weights for loop 3 
     328  double weight3 : the product of weights from levels 3 and up, computed 
     329       as weight5*weight4*w3[i3].  Note that we need an outermost 
     330       value weight5 set to 1.0 for this to work properly. 
     331 
     332After expansion, the loop struction will look like the following: 
     333 
     334  // --- PD_INIT(4) --- 
     335  const int n4 = pd_length[4]; 
     336  const int p4 = pd_par[4]; 
     337  global const double *v4 = pd_value + pd_offset[4]; 
     338  global const double *w4 = pd_weight + pd_offset[4]; 
     339  int i4 = (pd_start/pd_stride[4])%n4;  // position in level 4 at pd_start 
     340 
     341  // --- PD_INIT(3) --- 
     342  const int n3 = pd_length[3]; 
     343  ... 
     344  int i3 = (pd_start/pd_stride[3])%n3;  // position in level 3 at pd_start 
     345 
     346  PD_INIT(2) 
     347  PD_INIT(1) 
     348  PD_INIT(0) 
     349 
     350  // --- PD_OUTERMOST_WEIGHT(5) --- 
     351  const double weight5 = 1.0; 
     352 
     353  // --- PD_OPEN(4,5) --- 
     354  while (i4 < n4) { 
     355    parameter[p4] = v4[i4];  // set the value for pd parameter 4 at this mesh point 
     356    const double weight4 = w4[i4] * weight5; 
     357 
     358    // from PD_OPEN(3,4) 
     359    while (i3 < n3) { 
     360      parameter[p3] = v3[i3];  // set the value for pd parameter 3 at this mesh point 
     361      const double weight3 = w3[i3] * weight4; 
     362 
     363      PD_OPEN(3,2) 
     364      PD_OPEN(2,1) 
     365      PD_OPEN(0,1) 
     366 
     367      ... main loop body ... 
     368 
     369      ++step;  // increment counter representing position in dispersity mesh 
     370 
     371      PD_CLOSE(0) 
     372      PD_CLOSE(1) 
     373      PD_CLOSE(2) 
     374 
     375      // --- PD_CLOSE(3) --- 
     376      if (step >= pd_stop) break; 
     377      ++i3; 
     378    } 
     379    i3 = 0; // reset loop counter for next round through the loop 
     380 
     381    // --- PD_CLOSE(4) --- 
     382    if (step >= pd_stop) break; 
     383    ++i4; 
    266384  } 
    267 //printf("start %d %g %g\n", pd_start, pd_norm, result[0]); 
    268  
     385  i4 = 0; // reset loop counter even though no more rounds through the loop 
     386 
     387*/ 
     388 
     389// Define looping variables 
     390#define PD_INIT(_LOOP) \ 
     391  const int n##_LOOP = details->pd_length[_LOOP]; \ 
     392  const int p##_LOOP = details->pd_par[_LOOP]; \ 
     393  global const double *v##_LOOP = pd_value + details->pd_offset[_LOOP]; \ 
     394  global const double *w##_LOOP = pd_weight + details->pd_offset[_LOOP]; \ 
     395  int i##_LOOP = (pd_start/details->pd_stride[_LOOP])%n##_LOOP; 
     396 
     397// Jump into the middle of the polydispersity loop 
     398#define PD_OPEN(_LOOP,_OUTER) \ 
     399  while (i##_LOOP < n##_LOOP) { \ 
     400    local_values.vector[p##_LOOP] = v##_LOOP[i##_LOOP]; \ 
     401    const double weight##_LOOP = w##_LOOP[i##_LOOP] * weight##_OUTER; 
     402 
     403// create the variable "weight#=1.0" where # is the outermost level+1 (=MAX_PD). 
     404#define _PD_OUTERMOST_WEIGHT(_n) const double weight##_n = 1.0; 
     405#define PD_OUTERMOST_WEIGHT(_n) _PD_OUTERMOST_WEIGHT(_n) 
     406 
     407// Close out the loop 
     408#define PD_CLOSE(_LOOP) \ 
     409    if (step >= pd_stop) break; \ 
     410    ++i##_LOOP; \ 
     411  } \ 
     412  i##_LOOP = 0; 
     413 
     414// The main loop body is essentially: 
     415// 
     416//    BUILD_ROTATION      // construct the rotation matrix qxy => qabc 
     417//    for each q 
     418//        FETCH_Q         // set qx,qy from the q input vector 
     419//        APPLY_ROTATION  // convert qx,qy to qa,qb,qc 
     420//        CALL_KERNEL     // scattering = Iqxy(qa, qb, qc, p1, p2, ...) 
     421// 
     422// Depending on the shape type (radial, axial, triaxial), the variables 
     423// and calling parameters will be slightly different.  These macros 
     424// capture the differences in one spot so the rest of the code is easier 
     425// to read. 
     426#if defined(CALL_IQ) 
     427  // unoriented 1D 
     428  double qk; 
     429  #define FETCH_Q do { qk = q[q_index]; } while (0) 
     430  #define BUILD_ROTATION do {} while(0) 
     431  #define APPLY_ROTATION do {} while(0) 
     432  #define CALL_KERNEL CALL_IQ(qk, local_values.table) 
     433 
     434#elif defined(CALL_IQ_A) 
     435  // unoriented 2D 
     436  double qx, qy; 
     437  #define FETCH_Q do { qx = q[2*q_index]; qy = q[2*q_index+1]; } while (0) 
     438  #define BUILD_ROTATION do {} while(0) 
     439  #define APPLY_ROTATION do {} while(0) 
     440  #define CALL_KERNEL CALL_IQ_A(sqrt(qx*qx+qy*qy), local_values.table) 
     441 
     442#elif defined(CALL_IQ_AC) 
     443  // oriented symmetric 2D 
     444  double qx, qy; 
     445  #define FETCH_Q do { qx = q[2*q_index]; qy = q[2*q_index+1]; } while (0) 
     446  double qa, qc; 
     447  QACRotation rotation; 
     448  // Grab the "view" angles (theta, phi) from the initial parameter table. 
     449  // These are separate from the "jitter" angles (dtheta, dphi) which are 
     450  // stored with the dispersity values and copied to the local parameter 
     451  // table as we go through the mesh. 
     452  const double theta = values[details->theta_par+2]; 
     453  const double phi = values[details->theta_par+3]; 
     454  #define BUILD_ROTATION qac_rotation(&rotation, \ 
     455    theta, phi, local_values.table.theta, local_values.table.phi) 
     456  #define APPLY_ROTATION qac_apply(rotation, qx, qy, &qa, &qc) 
     457  #define CALL_KERNEL CALL_IQ_AC(qa, qc, local_values.table) 
     458 
     459#elif defined(CALL_IQ_ABC) 
     460  // oriented asymmetric 2D 
     461  double qx, qy; 
     462  #define FETCH_Q do { qx = q[2*q_index]; qy = q[2*q_index+1]; } while (0) 
     463  double qa, qb, qc; 
     464  QABCRotation rotation; 
     465  // Grab the "view" angles (theta, phi, psi) from the initial parameter table. 
     466  // These are separate from the "jitter" angles (dtheta, dphi, dpsi) which are 
     467  // stored with the dispersity values and copied to the local parameter 
     468  // table as we go through the mesh. 
     469  const double theta = values[details->theta_par+2]; 
     470  const double phi = values[details->theta_par+3]; 
     471  const double psi = values[details->theta_par+4]; 
     472  #define BUILD_ROTATION qabc_rotation(&rotation, \ 
     473    theta, phi, psi, local_values.table.theta, \ 
     474    local_values.table.phi, local_values.table.psi) 
     475  #define APPLY_ROTATION qabc_apply(rotation, qx, qy, &qa, &qb, &qc) 
     476  #define CALL_KERNEL CALL_IQ_ABC(qa, qb, qc, local_values.table) 
     477 
     478#endif 
     479 
     480// ====== construct the loops ======= 
     481 
     482// Pointers to the start of the dispersity and weight vectors, if needed. 
    269483#if MAX_PD>0 
    270484  global const double *pd_value = values + NUM_VALUES; 
    … …  
    272486#endif 
    273487 
    274   // Jump into the middle of the polydispersity loop 
     488// The variable "step" is the current position in the dispersity loop. 
     489// It will be incremented each time a new point in the mesh is accumulated, 
     490// and used to test whether we have reached pd_stop. 
     491int step = pd_start; 
     492 
     493// define looping variables 
    275494#if MAX_PD>4 
    276   int n4=details->pd_length[4]; 
    277   int i4=(pd_start/details->pd_stride[4])%n4; 
    278   const int p4=details->pd_par[4]; 
    279   global const double *v4 = pd_value + details->pd_offset[4]; 
    280   global const double *w4 = pd_weight + details->pd_offset[4]; 
     495  PD_INIT(4) 
    281496#endif 
    282497#if MAX_PD>3 
    283   int n3=details->pd_length[3]; 
    284   int i3=(pd_start/details->pd_stride[3])%n3; 
    285   const int p3=details->pd_par[3]; 
    286   global const double *v3 = pd_value + details->pd_offset[3]; 
    287   global const double *w3 = pd_weight + details->pd_offset[3]; 
    288 //printf("offset %d: %d %d\n", 3, details->pd_offset[3], NUM_VALUES); 
     498  PD_INIT(3) 
    289499#endif 
    290500#if MAX_PD>2 
    291   int n2=details->pd_length[2]; 
    292   int i2=(pd_start/details->pd_stride[2])%n2; 
    293   const int p2=details->pd_par[2]; 
    294   global const double *v2 = pd_value + details->pd_offset[2]; 
    295   global const double *w2 = pd_weight + details->pd_offset[2]; 
     501  PD_INIT(2) 
    296502#endif 
    297503#if MAX_PD>1 
    298   int n1=details->pd_length[1]; 
    299   int i1=(pd_start/details->pd_stride[1])%n1; 
    300   const int p1=details->pd_par[1]; 
    301   global const double *v1 = pd_value + details->pd_offset[1]; 
    302   global const double *w1 = pd_weight + details->pd_offset[1]; 
     504  PD_INIT(1) 
    303505#endif 
    304506#if MAX_PD>0 
    305   int n0=details->pd_length[0]; 
    306   int i0=(pd_start/details->pd_stride[0])%n0; 
    307   const int p0=details->pd_par[0]; 
    308   global const double *v0 = pd_value + details->pd_offset[0]; 
    309   global const double *w0 = pd_weight + details->pd_offset[0]; 
    310 //printf("w0:%p, values:%p, diff:%ld, %d\n",w0,values,(w0-values), NUM_VALUES); 
    311 #endif 
    312  
    313  
    314   int step = pd_start; 
    315  
     507  PD_INIT(0) 
     508#endif 
     509 
     510// open nested loops 
     511PD_OUTERMOST_WEIGHT(MAX_PD) 
    316512#if MAX_PD>4 
    317   const double weight5 = 1.0; 
    318   while (i4 < n4) { 
    319     local_values.vector[p4] = v4[i4]; 
    320     double weight4 = w4[i4] * weight5; 
    321 //printf("step:%d level %d: p:%d i:%d n:%d value:%g weight:%g\n", step, 4, p4, i4, n4, local_values.vector[p4], weight4); 
    322 #elif MAX_PD>3 
    323     const double weight4 = 1.0; 
     513  PD_OPEN(4,5) 
    324514#endif 
    325515#if MAX_PD>3 
    326   while (i3 < n3) { 
    327     local_values.vector[p3] = v3[i3]; 
    328     double weight3 = w3[i3] * weight4; 
    329 //printf("step:%d level %d: p:%d i:%d n:%d value:%g weight:%g\n", step, 3, p3, i3, n3, local_values.vector[p3], weight3); 
    330 #elif MAX_PD>2 
    331     const double weight3 = 1.0; 
     516  PD_OPEN(3,4) 
    332517#endif 
    333518#if MAX_PD>2 
    334   while (i2 < n2) { 
    335     local_values.vector[p2] = v2[i2]; 
    336     double weight2 = w2[i2] * weight3; 
    337 //printf("step:%d level %d: p:%d i:%d n:%d value:%g weight:%g\n", step, 2, p2, i2, n2, local_values.vector[p2], weight2); 
    338 #elif MAX_PD>1 
    339     const double weight2 = 1.0; 
     519  PD_OPEN(2,3) 
    340520#endif 
    341521#if MAX_PD>1 
    342   while (i1 < n1) { 
    343     local_values.vector[p1] = v1[i1]; 
    344     double weight1 = w1[i1] * weight2; 
    345 //printf("step:%d level %d: p:%d i:%d n:%d value:%g weight:%g\n", step, 1, p1, i1, n1, local_values.vector[p1], weight1); 
    346 #elif MAX_PD>0 
    347     const double weight1 = 1.0; 
     522  PD_OPEN(1,2) 
    348523#endif 
    349524#if MAX_PD>0 
    350   while(i0 < n0) { 
    351     local_values.vector[p0] = v0[i0]; 
    352     double weight0 = w0[i0] * weight1; 
    353 //printf("step:%d level %d: p:%d i:%d n:%d value:%g weight:%g\n", step, 0, p0, i0, n0, local_values.vector[p0], weight0); 
    354 #else 
    355     const double weight0 = 1.0; 
    356 #endif 
    357  
    358 //printf("step:%d of %d, pars:",step,pd_stop); for (int i=0; i < NUM_PARS; i++) printf("p%d=%g ",i, local_values.vector[i]); printf("\n"); 
    359 //printf("sphcor: %g\n", spherical_correction); 
    360  
    361     #ifdef INVALID 
    362     if (!INVALID(local_values.table)) 
    363     #endif 
    364     { 
    365       // Accumulate I(q) 
    366       // Note: weight==0 must always be excluded 
    367       if (weight0 > cutoff) { 
    368         pd_norm += weight0 * CALL_VOLUME(local_values.table); 
    369  
    370         #ifdef USE_OPENMP 
    371         #pragma omp parallel for 
    372         #endif 
    373         for (int q_index=0; q_index<nq; q_index++) { 
    374 #if defined(MAGNETIC) && NUM_MAGNETIC > 0 
    375           const double qx = q[2*q_index]; 
    376           const double qy = q[2*q_index+1]; 
    377           const double qsq = qx*qx + qy*qy; 
    378  
    379           // Constant across orientation, polydispersity for given qx, qy 
    380           double scattering = 0.0; 
    381           // TODO: what is the magnetic scattering at q=0 
    382           if (qsq > 1.e-16) { 
    383             double p[4];  // dd, du, ud, uu 
    384             p[0] = (qy*cos_mspin + qx*sin_mspin)/qsq; 
    385             p[3] = -p[0]; 
    386             p[1] = p[2] = (qy*sin_mspin - qx*cos_mspin)/qsq; 
    387  
    388             for (int index=0; index<4; index++) { 
    389               const double xs = spins[index]; 
    390               if (xs > 1.e-8) { 
    391                 const int spin_flip = (index==1) || (index==2); 
    392                 const double pk = p[index]; 
    393                 for (int axis=0; axis<=spin_flip; axis++) { 
    394                   #define M1 NUM_PARS+5 
    395                   #define M2 NUM_PARS+8 
    396                   #define M3 NUM_PARS+13 
    397                   #define SLD(_M_offset, _sld_offset) \ 
    398                       local_values.vector[_sld_offset] = xs * (axis \ 
    399                       ? (index==1 ? -values[_M_offset+2] : values[_M_offset+2]) \ 
    400                       : mag_sld(qx, qy, pk, values[_M_offset], values[_M_offset+1], \ 
    401                                 (spin_flip ? 0.0 : values[_sld_offset+2]))) 
    402                   #if NUM_MAGNETIC==1 
    403                       SLD(M1, MAGNETIC_PAR1); 
    404                   #elif NUM_MAGNETIC==2 
    405                       SLD(M1, MAGNETIC_PAR1); 
    406                       SLD(M2, MAGNETIC_PAR2); 
    407                   #elif NUM_MAGNETIC==3 
    408                       SLD(M1, MAGNETIC_PAR1); 
    409                       SLD(M2, MAGNETIC_PAR2); 
    410                       SLD(M3, MAGNETIC_PAR3); 
    411                   #else 
     525  PD_OPEN(0,1) 
     526#endif 
     527 
     528 
     529//if (q_index==0) {printf("step:%d of %d, pars:",step,pd_stop); for (int i=0; i < NUM_PARS; i++) printf("p%d=%g ",i, local_values.vector[i]); printf("\n");} 
     530 
     531  // ====== loop body ======= 
     532  #ifdef INVALID 
     533  if (!INVALID(local_values.table)) 
     534  #endif 
     535  { 
     536    // Accumulate I(q) 
     537    // Note: weight==0 must always be excluded 
     538    if (weight0 > cutoff) { 
     539      pd_norm += weight0 * CALL_VOLUME(local_values.table); 
     540      BUILD_ROTATION; 
     541 
     542#ifndef USE_OPENCL 
     543      // DLL needs to explicitly loop over the q values. 
     544      #ifdef USE_OPENMP 
     545      #pragma omp parallel for 
     546      #endif 
     547      for (q_index=0; q_index<nq; q_index++) 
     548#endif // !USE_OPENCL 
     549      { 
     550 
     551        FETCH_Q; 
     552        APPLY_ROTATION; 
     553 
     554        // ======= COMPUTE SCATTERING ========== 
     555        #if defined(MAGNETIC) && NUM_MAGNETIC > 0 
     556        // Constant across orientation, polydispersity for given qx, qy 
     557        double scattering = 0.0; 
     558        // TODO: what is the magnetic scattering at q=0 
     559        const double qsq = qx*qx + qy*qy; 
     560        if (qsq > 1.e-16) { 
     561          double p[4];  // dd, du, ud, uu 
     562          p[0] = (qy*cos_mspin + qx*sin_mspin)/qsq; 
     563          p[3] = -p[0]; 
     564          p[1] = p[2] = (qy*sin_mspin - qx*cos_mspin)/qsq; 
     565 
     566          for (int index=0; index<4; index++) { 
     567            const double xs = spins[index]; 
     568            if (xs > 1.e-8) { 
     569              const int spin_flip = (index==1) || (index==2); 
     570              const double pk = p[index]; 
     571              for (int axis=0; axis<=spin_flip; axis++) { 
     572                #define SLD(_M_offset, _sld_offset) \ 
     573                    local_values.vector[_sld_offset] = xs * (axis \ 
     574                    ? (index==1 ? -values[_M_offset+2] : values[_M_offset+2]) \ 
     575                    : mag_sld(qx, qy, pk, values[_M_offset], values[_M_offset+1], \ 
     576                              (spin_flip ? 0.0 : values[_sld_offset+2]))) 
     577                #define M1 NUM_PARS+5 
     578                #if NUM_MAGNETIC==1 
     579                  SLD(M1, MAGNETIC_PAR1); 
     580                #elif NUM_MAGNETIC==2 
     581                  SLD(M1, MAGNETIC_PAR1); 
     582                  SLD(M1+3, MAGNETIC_PAR2); 
     583                #elif NUM_MAGNETIC==3 
     584                  SLD(M1, MAGNETIC_PAR1); 
     585                  SLD(M1+3, MAGNETIC_PAR2); 
     586                  SLD(M1+6, MAGNETIC_PAR3); 
     587                #else 
    412588                  for (int sk=0; sk<NUM_MAGNETIC; sk++) { 
    413589                      SLD(M1+3*sk, slds[sk]); 
    414590                  } 
    415                   #endif 
    416 #  if defined(CALL_IQ_A) // unoriented 
    417                   scattering += CALL_IQ_A(sqrt(qsq), local_values.table); 
    418 #  elif defined(CALL_IQ_AC) // oriented symmetric 
    419                   scattering += view_direct(qx, qy, theta, phi, local_values.table); 
    420 #  elif defined(CALL_IQ_ABC) // oriented asymmetric 
    421                   scattering += view_direct(qx, qy, theta, phi, psi, local_values.table); 
    422 #  endif 
    423                 } 
     591                #endif 
     592                #undef SLD 
     593                scattering += CALL_KERNEL; 
    424594              } 
    425595            } 
    426596          } 
    427 #elif defined(CALL_IQ) // 1d, not MAGNETIC 
    428           const double scattering = CALL_IQ(q[q_index], local_values.table); 
    429 #else  // 2d data, not magnetic 
    430           const double qx = q[2*q_index]; 
    431           const double qy = q[2*q_index+1]; 
    432 #  if defined(CALL_IQ_A) // unoriented 
    433           const double scattering = CALL_IQ_A(sqrt(qx*qx+qy*qy), local_values.table); 
    434 #  elif defined(CALL_IQ_AC) // oriented symmetric 
    435           const double scattering = view_direct(qx, qy, theta, phi, local_values.table); 
    436 #  elif defined(CALL_IQ_ABC) // oriented asymmetric 
    437           const double scattering = view_direct(qx, qy, theta, phi, psi, local_values.table); 
    438 #  endif 
    439 #endif // !MAGNETIC 
    440 //printf("q_index:%d %g %g %g %g\n",q_index, scattering, weight, spherical_correction, weight0); 
    441           result[q_index] += weight0 * scattering; 
    442597        } 
     598        #else  // !MAGNETIC 
     599        const double scattering = CALL_KERNEL; 
     600        #endif // !MAGNETIC 
     601//printf("q_index:%d %g %g %g %g\n", q_index, scattering, weight, weight0); 
     602 
     603        #ifdef USE_OPENCL 
     604        this_result += weight0 * scattering; 
     605        #else // !USE_OPENCL 
     606        result[q_index] += weight0 * scattering; 
     607        #endif // !USE_OPENCL 
    443608      } 
    444609    } 
    445     ++step; 
     610  } 
     611 
     612// close nested loops 
     613++step; 
    446614#if MAX_PD>0 
    447     if (step >= pd_stop) break; 
    448     ++i0; 
    449   } 
    450   i0 = 0; 
     615  PD_CLOSE(0) 
    451616#endif 
    452617#if MAX_PD>1 
    453     if (step >= pd_stop) break; 
    454     ++i1; 
    455   } 
    456   i1 = 0; 
     618  PD_CLOSE(1) 
    457619#endif 
    458620#if MAX_PD>2 
    459     if (step >= pd_stop) break; 
    460     ++i2; 
    461   } 
    462   i2 = 0; 
     621  PD_CLOSE(2) 
    463622#endif 
    464623#if MAX_PD>3 
    465     if (step >= pd_stop) break; 
    466     ++i3; 
    467   } 
    468   i3 = 0; 
     624  PD_CLOSE(3) 
    469625#endif 
    470626#if MAX_PD>4 
    471     if (step >= pd_stop) break; 
    472     ++i4; 
    473   } 
    474   i4 = 0; 
    475 #endif 
    476  
     627  PD_CLOSE(4) 
     628#endif 
     629 
     630// clear the macros in preparation for the next kernel 
     631#undef PD_INIT 
     632#undef PD_OPEN 
     633#undef PD_CLOSE 
     634#undef FETCH_Q 
     635#undef BUILD_ROTATION 
     636#undef APPLY_ROTATION 
     637#undef CALL_KERNEL 
     638 
     639// Remember the current result and the updated norm. 
     640#ifdef USE_OPENCL 
     641  result[q_index] = this_result; 
     642  if (q_index == 0) result[nq] = pd_norm; 
     643//if (q_index == 0) printf("res: %g/%g\n", result[0], pd_norm); 
     644#else // !USE_OPENCL 
     645  result[nq] = pd_norm; 
    477646//printf("res: %g/%g\n", result[0], pd_norm); 
    478   // Remember the updated norm. 
    479   result[nq] = pd_norm; 
    480 } 
     647#endif // !USE_OPENCL 
     648} 
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