deepanshs · deepanshs · Feb 12, 2021 · Feb 18, 2021 · Feb 21, 2021
diff --git a/LICENSE b/LICENSE
@@ -1,6 +1,6 @@
 BSD 3-Clause License
 
-Copyright (c) 2019-2020, Mrsimulator Developors
+Copyright (c) 2019-2021, Mrsimulator Developors
 All rights reserved.
 
 Redistribution and use in source and binary forms, with or without

diff --git a/docs/configuring_simulator.rst b/docs/configuring_simulator.rst
@@ -51,9 +51,9 @@ of the config attributes is as follows,
     ...
     >>> sim = Simulator()
     >>> sim.config
-    ConfigSimulator(number_of_sidebands=64, integration_volume='octant', integration_density=70, decompose_spectrum='none')
+    ConfigSimulator(number_of_sidebands=64, integration_type='Alderman', integration_volume='octant', integration_density=70, decompose_spectrum='none')
 
-Here, the configurable attributes are ``number_of_sidebands``,
+Here, the configurable attributes are ``number_of_sidebands``, ``integration_type``,
 ``integration_volume``, ``integration_density``, and ``decompose_spectrum``.
 
 

diff --git a/docs/credits/license.rst b/docs/credits/license.rst
@@ -6,7 +6,7 @@ Mrsimulator License
 
 Mrsimulator is licensed under BSD 3-Clause License
 
-Copyright (c) 2019-2020, Mrsimulator Developors,
+Copyright (c) 2019-2021, Mrsimulator Developors,
 
 All rights reserved.
 

diff --git a/setup.py b/setup.py
@@ -181,12 +181,13 @@ def message(lib):
 source = [
     "src/c_lib/lib/angular_momentum.c",
     "src/c_lib/lib/interpolation.c",
+    "src/c_lib/lib/method.c",
     "src/c_lib/lib/mrsimulator.c",
     "src/c_lib/lib/octahedron.c",
-    "src/c_lib/lib/simulation.c",
     "src/c_lib/lib/powder_setup.c",
     "src/c_lib/lib/schemes.c",
-    "src/c_lib/lib/method.c",
+    "src/c_lib/lib/simulation.c",
+    "src/c_lib/lib/spherical.c",
 ]
 
 ext = ".pyx" if USE_CYTHON else ".c"

diff --git a/src/c_lib/base/base_model.pxd b/src/c_lib/base/base_model.pxd
@@ -2,7 +2,7 @@
 #
 #  nmr_method.pxd
 #
-#  @copyright Deepansh J. Srivastava, 2019-2020.
+#  @copyright Deepansh J. Srivastava, 2019-2021.
 #  Created by Deepansh J. Srivastava.
 #  Contact email = srivastava.89@osu.edu
 #
@@ -17,9 +17,10 @@ cdef extern from "schemes.h":
         unsigned int total_orientations
 
     MRS_averaging_scheme *MRS_create_averaging_scheme(
+                            unsigned int integration_type,
                             unsigned int integration_density,
-                            bool_t allow_fourth_rank,
-                            unsigned int integration_volume)
+                            unsigned int integration_volume,
+                            bool_t allow_fourth_rank)
 
     void MRS_free_averaging_scheme(MRS_averaging_scheme *scheme)
 
@@ -112,6 +113,7 @@ cdef extern from "simulation.h":
 
         # The transition as transition[0] = mi and transition[1] = mf
         float *transition,
+        unsigned int integration_type,  # 0-octahedron, 1-sphere
         int integration_density,
         unsigned int integration_volume,  # 0-octant, 1-hemisphere, 2-sphere
         bool_t interpolation,

diff --git a/src/c_lib/base/base_model.pyx b/src/c_lib/base/base_model.pyx
@@ -15,6 +15,7 @@ def one_d_spectrum(method,
        list spin_systems,
        int verbose=0,
        unsigned int number_of_sidebands=90,
+       unsigned int integration_type=1,
        unsigned int integration_density=72,
        unsigned int decompose_spectrum=0,
        unsigned int integration_volume=1,
@@ -84,8 +85,8 @@ def one_d_spectrum(method,
 # create averaging scheme _____________________________________________________
     cdef clib.MRS_averaging_scheme *the_averaging_scheme
     the_averaging_scheme = clib.MRS_create_averaging_scheme(
-        integration_density=integration_density, allow_fourth_rank=allow_fourth_rank,
-        integration_volume=integration_volume
+        integration_type=integration_type, integration_density=integration_density,
+        integration_volume=integration_volume, allow_fourth_rank=allow_fourth_rank
     )
 
 # create spectral dimensions _______________________________________________

diff --git a/src/c_lib/include/angular_momentum.h b/src/c_lib/include/angular_momentum.h
@@ -2,7 +2,7 @@
 //
 //  angular_momentum.c
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava.
 //  Contact email = srivastava.89@osu.edu
 

diff --git a/src/c_lib/include/array.h b/src/c_lib/include/array.h
@@ -2,7 +2,7 @@
 //
 //  array.h
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava, Apr 11, 2019
 //  Contact email = srivastava.89@osu.edu
 //

diff --git a/src/c_lib/include/config.h b/src/c_lib/include/config.h
@@ -2,7 +2,7 @@
 //
 //  config.h
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava, Aug 10, 2019
 //  Contact email = srivastava.89@osu.edu
 //
@@ -52,7 +52,8 @@ typedef float complex64[2];
 #include "vm.h"
 
 // user definition
-#define PI2 6.2831853072
+#define PI2 6.283185307179586
+#define PIby2 1.570796326794897
 #define PI2I PI2 *I
 
 // #ifdef linux

diff --git a/src/c_lib/include/frequency_component/spatial_orientation_tensor.h b/src/c_lib/include/frequency_component/spatial_orientation_tensor.h
@@ -1,7 +1,7 @@
 //
 //  spatial_orientation_tensors.h
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava, Aug 26, 2019.
 //  Contact email = srivastava.89@osu.edu
 //

diff --git a/src/c_lib/include/frequency_component/spin_transition_function.h b/src/c_lib/include/frequency_component/spin_transition_function.h
@@ -2,7 +2,7 @@
 //
 //  spin_transition_function.h
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava, Apr 11, 2019.
 //  Contact email = srivastava.89@osu.edu
 //

diff --git a/src/c_lib/include/frequency_tensor.h b/src/c_lib/include/frequency_tensor.h
@@ -2,7 +2,7 @@
 //
 //  frequency_component_function.h
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava, Apr 11, 2019.
 //  Contact email = srivastava.89@osu.edu
 //

diff --git a/src/c_lib/include/interpolation.h b/src/c_lib/include/interpolation.h
@@ -2,7 +2,7 @@
 //
 //  interpolation.h
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava, Apr 11, 2019
 //  Contact email = srivastava.89@osu.edu
 //

diff --git a/src/c_lib/include/isotopomer_ravel.h b/src/c_lib/include/isotopomer_ravel.h
@@ -2,7 +2,7 @@
 //
 //  isotopomer_ravel.h
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava, Apr 11, 2019.
 //  Contact email = srivastava.89@osu.edu
 //

diff --git a/src/c_lib/include/method.h b/src/c_lib/include/method.h
@@ -3,7 +3,7 @@
 //
 //  method.h
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava, Apr 15, 2020.
 //  Contact email = srivastava.89@osu.edu
 //

diff --git a/src/c_lib/include/mrsimulator.h b/src/c_lib/include/mrsimulator.h
@@ -2,7 +2,7 @@
 //
 //  mrsimulator.h
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava, Jun 30, 2019
 //  Contact email = srivastava.89@osu.edu
 //

diff --git a/src/c_lib/include/octahedron.h b/src/c_lib/include/octahedron.h
@@ -2,23 +2,26 @@
 //
 //  powder_setup.h
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava, Apr 11, 2019.
 //  Contact email = srivastava.89@osu.edu
 //
 
 #include "config.h"
 #include "interpolation.h"
 
-extern void octahedronGetDirectionCosineSquareOverOctantAndWeights(
-    int nt, double *xr, double *yr, double *zr, double *amp);
+extern void octahedronGetDirectionCosineSquareAndWeightsOverOctant(
+    int nt, double *restrict xr, double *restrict yr, double *restrict zr,
+    double *restrict amp);
 
-extern void octahedronGetPolarAngleTrigOverAnOctant(int nt, double *cos_alpha,
-                                                    double *cos_beta,
-                                                    double *amp);
+extern void octahedronGetPolarAngleTrigOverOctant(int nt, double *cos_alpha,
+                                                  double *cos_beta,
+                                                  double *amp);
 
-extern void octahedronGetPolarAngleCosineAzimuthalAnglePhaseOverOctant(
-    int nt, void *exp_I_alpha, void *exp_I_beta, double *amp);
+extern void octahedronGetComplexExpOfPolarAngleOverOctant(int nt,
+                                                          void *exp_I_alpha,
+                                                          void *exp_I_beta,
+                                                          double *amp);
 
 extern void octahedronInterpolation(double *spec, double *freq, int nt,
                                     double *amp, int stride, int m);

diff --git a/src/c_lib/include/powder_setup.h b/src/c_lib/include/powder_setup.h
@@ -2,12 +2,12 @@
 //
 //  powder_setup.h
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava, Apr 11, 2019.
 //  Contact email = srivastava.89@osu.edu
 //
 
 #include "config.h"
 
-extern void octahedron_averaging_setup(int nt, void *exp_I_alpha,
-                                       void *exp_I_beta, double *amp);
+extern void averaging_setup(unsigned int integration_type, int nt,
+                            void *exp_I_alpha, void *exp_I_beta, double *amp);
diff --git a/src/c_lib/include/schemes.h b/src/c_lib/include/schemes.h
@@ -2,7 +2,7 @@
 //
 //  schemes.h
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava, Sep 3, 2019.
 //  Contact email = srivastava.89@osu.edu
 //
@@ -40,8 +40,11 @@ typedef struct MRS_averaging_scheme {
   unsigned int total_orientations; /**< The total number of orientations. */
 
   /** \privatesection */
-  unsigned int integration_density;  // number of triangles along the edge of
-                                     // the octahedron.
+  unsigned int integration_type;     // Sampling type for integration
+                                     // 0-octaheron, 1-spherical
+  unsigned int integration_density;  // number of triangles along the edge
+                                     // of the octahedron.
+  unsigned int integration_volume;   //  0-octant, 1-hemisphere, 2-sphere.
   unsigned int octant_orientations;  //  number of unique orientations on the
                                      //  face of an octant.
   double *amplitudes;          //  array of amplitude scaling per orientation.
@@ -52,7 +55,6 @@ typedef struct MRS_averaging_scheme {
   double *wigner_4j_matrices;  //  wigner-d 4j matrix per orientation.
   // double *local_frequency;     //  buffer for local frequencies.
   // double *freq_offset;         //  buffer for local + sideband frequencies.
-  unsigned int integration_volume;  //  0-octant, 1-hemisphere, 2-sphere.
   bool allow_fourth_rank;  // If true, compute wigner matrices for wigner-d 4j.
 } MRS_averaging_scheme;
 
@@ -77,8 +79,8 @@ typedef struct MRS_averaging_scheme {
  * @param integration_volume An enumeration. 0=octant, 1=hemisphere
  */
 MRS_averaging_scheme *MRS_create_averaging_scheme(
-    unsigned int integration_density, bool allow_fourth_rank,
-    unsigned int integration_volume);
+    unsigned int integration_type, unsigned int integration_density,
+    unsigned int integration_volume, bool allow_fourth_rank);
 
 /**
  * Create a new orientation averaging scheme from given alpha and beta.
@@ -105,6 +107,10 @@ MRS_averaging_scheme *MRS_create_averaging_scheme_from_alpha_beta(
  */
 void MRS_free_averaging_scheme(MRS_averaging_scheme *scheme);
 
+static inline void averaging_scheme_setup(MRS_averaging_scheme *scheme,
+                                          complex128 *exp_I_beta,
+                                          bool allow_fourth_rank);
+
 #endif  // averaging_scheme_h
 
 #ifndef fftw_scheme_h

diff --git a/src/c_lib/include/simulation.h b/src/c_lib/include/simulation.h
@@ -2,7 +2,7 @@
 //
 //  simulation.h
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava, Apr 11, 2019.
 //  Contact email = srivastava.89@osu.edu
 //
@@ -35,6 +35,7 @@ extern void mrsimulator_core(
 
     // powder orientation average
     // The number of triangle along the edge of octahedron.
+    unsigned int integration_type,  // 0-octahedron, 1-sphere
     int integration_density,
     unsigned int integration_volume,  // 0-octant, 1-hemisphere, 2-sphere.
     bool interpolation, bool *freq_contrib, double *affine_matrix);

diff --git a/src/c_lib/include/spherical.h b/src/c_lib/include/spherical.h
@@ -0,0 +1,19 @@
+// -*- coding: utf-8 -*-
+//
+//  spherical.h
+//
+//  @copyright Deepansh J. Srivastava, 2019-2021.
+//  Created by Deepansh J. Srivastava, Feb 12, 2021.
+//  Contact email = srivastava.89@osu.edu
+//
+
+#include "config.h"
+#include "interpolation.h"
+
+extern void sphericalGetCoordinates(int nt, double *restrict x,
+                                    double *restrict y, double *restrict z);
+
+extern void sphericalGetComplexExpOfPolarAngleOverOctant(int nt,
+                                                         void *exp_I_alpha,
+                                                         void *exp_I_beta,
+                                                         double *amp);
diff --git a/src/c_lib/include/vm.h b/src/c_lib/include/vm.h
@@ -2,7 +2,7 @@
 //
 //  vm.h
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava, Jul 26, 2019.
 //  Contact email = srivastava.89@osu.edu
 //
@@ -243,15 +243,16 @@ static inline void vm_double_complex_multiply(int count, const void *restrict x,
  * res = cos(x)
  */
 static inline void vm_double_cosine(int count, const double *restrict x,
-                                    double *restrict res) {
+                                    int stride_x, double *restrict res,
+                                    int stride_res) {
   // x = __builtin_assume_aligned(x, 32);
   // res = __builtin_assume_aligned(res, 32);
   while (count-- > 0) {
-    *res++ = cos(*x++);
+    *res = cos(*x);
     // res++;
     // x++;
-    // x += stride_x;
-    // res += stride_res;
+    x += stride_x;
+    res += stride_res;
   }
 }
 
@@ -260,13 +261,14 @@ static inline void vm_double_cosine(int count, const double *restrict x,
  * res = sin(x)
  */
 static inline void vm_double_sine(int count, const double *restrict x,
-                                  double *restrict res) {
+                                  int stride_x, double *restrict res,
+                                  int stride_res) {
   // x = __builtin_assume_aligned(x, 32);
   // res = __builtin_assume_aligned(res, 32);
   while (count-- > 0) {
-    *res++ = sin(*x++);
-    // x += stride_x;
-    // res += stride_res;
+    *res = sin(*x);
+    x += stride_x;
+    res += stride_res;
   }
 }
 

diff --git a/src/c_lib/include/vm_common.h b/src/c_lib/include/vm_common.h
@@ -2,7 +2,7 @@
 //
 //  vm_common.h
 //
-//  @copyright Deepansh J. Srivastava, 2019-2020.
+//  @copyright Deepansh J. Srivastava, 2019-2021.
 //  Created by Deepansh J. Srivastava, Jul 26, 2019.
 //  Contact email = srivastava.89@osu.edu
 //