diff --git a/package/CHANGELOG b/package/CHANGELOG index 3d0a2428a26..abc04093182 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -13,10 +13,10 @@ The rules for this file: * release numbers follow "Semantic Versioning" http://semver.org ------------------------------------------------------------------------------ ---/--/-- tyler.je.reddy, kain88-de, richardjgowers, manuel.nuno.melo, +--/--/15 tyler.je.reddy, kain88-de, richardjgowers, manuel.nuno.melo, orbeckst - * 0.xx.x + * 0.13.0 API Changes @@ -26,7 +26,9 @@ API Changes assumes that it is used as a container and won't give a warning if the number of atoms differs between frames. * GROWriter.fmt strings updated to use format style (Issue #494) - + * removed MDAnalysis.lib.parallel.distances; use the new backend="OpenMP" + keyword for the functions in MDAnalysis.lib.distances (Issue #530) + Enhancement * ChainReader now reports times properly summed over sub-readers (Issue #522) @@ -34,11 +36,16 @@ Enhancement * GRO file writing now will write velocities where possible (Issue #494) * Added bonded selection (Issue #362) * Spherical layer and spherical zone selections now much faster (Issue #362) + * new keyword "backend" for accelerated functions in MDAnalysis.lib.distances + to select "serial" or "OpenMP"-enabled versions of the code; the default + is "serial" so old code will behave as before (see Issue #530) Changes + * built html doc files are no longer version controlled (Issue #491) Fixes + * AMBER netcdf writer now correctly uses float32 precision (Issue #518) * Fixed a numpy incompatibility in `analysis.leaflet.LeafletFinder`. (Issue #533) diff --git a/package/MDAnalysis/lib/__init__.py b/package/MDAnalysis/lib/__init__.py index 80d3745b945..d2a3b64da48 100644 --- a/package/MDAnalysis/lib/__init__.py +++ b/package/MDAnalysis/lib/__init__.py @@ -21,12 +21,11 @@ """ __all__ = ['log', 'transformations', 'util', 'mdamath', 'distances', - 'parallel', 'NeighborSearch'] + 'NeighborSearch'] from . import log from . import transformations from . import util from . import mdamath from . import distances # distances relies on mdamath -from . import parallel from . import NeighborSearch diff --git a/package/MDAnalysis/lib/distances_parallel.c b/package/MDAnalysis/lib/distances_parallel.c deleted file mode 100644 index 4f7bd8bb972..00000000000 --- a/package/MDAnalysis/lib/distances_parallel.c +++ /dev/null @@ -1,7399 +0,0 @@ -/* Generated by Cython 0.22.1 */ - -#define PY_SSIZE_T_CLEAN -#ifndef CYTHON_USE_PYLONG_INTERNALS -#ifdef PYLONG_BITS_IN_DIGIT -#define CYTHON_USE_PYLONG_INTERNALS 0 -#else -#include "pyconfig.h" -#ifdef PYLONG_BITS_IN_DIGIT -#define CYTHON_USE_PYLONG_INTERNALS 1 -#else -#define CYTHON_USE_PYLONG_INTERNALS 0 -#endif -#endif -#endif -#include "Python.h" -#ifndef Py_PYTHON_H - #error Python headers needed to compile C extensions, please install development version of Python. -#elif PY_VERSION_HEX < 0x02060000 || (0x03000000 <= PY_VERSION_HEX && PY_VERSION_HEX < 0x03020000) - #error Cython requires Python 2.6+ or Python 3.2+. -#else -#define CYTHON_ABI "0_22_1" -#include -#ifndef offsetof -#define offsetof(type, member) ( (size_t) & ((type*)0) -> member ) -#endif -#if !defined(WIN32) && !defined(MS_WINDOWS) - #ifndef __stdcall - #define __stdcall - #endif - #ifndef __cdecl - #define __cdecl - #endif - #ifndef __fastcall - #define __fastcall - #endif -#endif -#ifndef DL_IMPORT - #define DL_IMPORT(t) t -#endif -#ifndef DL_EXPORT - #define DL_EXPORT(t) t -#endif -#ifndef PY_LONG_LONG - #define PY_LONG_LONG LONG_LONG -#endif -#ifndef Py_HUGE_VAL - #define Py_HUGE_VAL HUGE_VAL -#endif -#ifdef PYPY_VERSION -#define CYTHON_COMPILING_IN_PYPY 1 -#define CYTHON_COMPILING_IN_CPYTHON 0 -#else -#define CYTHON_COMPILING_IN_PYPY 0 -#define CYTHON_COMPILING_IN_CPYTHON 1 -#endif -#if CYTHON_COMPILING_IN_PYPY && PY_VERSION_HEX < 0x02070600 && !defined(Py_OptimizeFlag) -#define Py_OptimizeFlag 0 -#endif -#define __PYX_BUILD_PY_SSIZE_T "n" -#define CYTHON_FORMAT_SSIZE_T "z" -#if PY_MAJOR_VERSION < 3 - #define __Pyx_BUILTIN_MODULE_NAME "__builtin__" - #define __Pyx_PyCode_New(a, k, l, s, f, code, c, n, v, fv, cell, fn, name, fline, lnos) \ - PyCode_New(a+k, l, s, f, code, c, n, v, fv, cell, fn, name, fline, lnos) - #define __Pyx_DefaultClassType PyClass_Type -#else - #define __Pyx_BUILTIN_MODULE_NAME "builtins" - #define __Pyx_PyCode_New(a, k, l, s, f, code, c, n, v, fv, cell, fn, name, fline, lnos) \ - PyCode_New(a, k, l, s, f, code, c, n, v, fv, cell, fn, name, fline, lnos) - #define __Pyx_DefaultClassType PyType_Type -#endif -#ifndef Py_TPFLAGS_CHECKTYPES - #define Py_TPFLAGS_CHECKTYPES 0 -#endif -#ifndef Py_TPFLAGS_HAVE_INDEX - #define Py_TPFLAGS_HAVE_INDEX 0 -#endif -#ifndef Py_TPFLAGS_HAVE_NEWBUFFER - #define Py_TPFLAGS_HAVE_NEWBUFFER 0 -#endif -#ifndef Py_TPFLAGS_HAVE_FINALIZE - #define Py_TPFLAGS_HAVE_FINALIZE 0 -#endif -#if PY_VERSION_HEX > 0x03030000 && defined(PyUnicode_KIND) - #define CYTHON_PEP393_ENABLED 1 - #define __Pyx_PyUnicode_READY(op) (likely(PyUnicode_IS_READY(op)) ? \ - 0 : _PyUnicode_Ready((PyObject *)(op))) - #define __Pyx_PyUnicode_GET_LENGTH(u) PyUnicode_GET_LENGTH(u) - #define __Pyx_PyUnicode_READ_CHAR(u, i) PyUnicode_READ_CHAR(u, i) - #define __Pyx_PyUnicode_KIND(u) PyUnicode_KIND(u) - #define __Pyx_PyUnicode_DATA(u) PyUnicode_DATA(u) - #define __Pyx_PyUnicode_READ(k, d, i) PyUnicode_READ(k, d, i) -#else - #define CYTHON_PEP393_ENABLED 0 - #define __Pyx_PyUnicode_READY(op) (0) - #define __Pyx_PyUnicode_GET_LENGTH(u) PyUnicode_GET_SIZE(u) - #define __Pyx_PyUnicode_READ_CHAR(u, i) ((Py_UCS4)(PyUnicode_AS_UNICODE(u)[i])) - #define __Pyx_PyUnicode_KIND(u) (sizeof(Py_UNICODE)) - #define __Pyx_PyUnicode_DATA(u) ((void*)PyUnicode_AS_UNICODE(u)) - #define __Pyx_PyUnicode_READ(k, d, i) ((void)(k), (Py_UCS4)(((Py_UNICODE*)d)[i])) -#endif -#if CYTHON_COMPILING_IN_PYPY - #define __Pyx_PyUnicode_Concat(a, b) PyNumber_Add(a, b) - #define __Pyx_PyUnicode_ConcatSafe(a, b) PyNumber_Add(a, b) - #define __Pyx_PyFrozenSet_Size(s) PyObject_Size(s) -#else - #define __Pyx_PyUnicode_Concat(a, b) PyUnicode_Concat(a, b) - #define __Pyx_PyUnicode_ConcatSafe(a, b) ((unlikely((a) == Py_None) || unlikely((b) == Py_None)) ? \ - PyNumber_Add(a, b) : __Pyx_PyUnicode_Concat(a, b)) - #define __Pyx_PyFrozenSet_Size(s) PySet_Size(s) -#endif -#if CYTHON_COMPILING_IN_PYPY && !defined(PyUnicode_Contains) - #define PyUnicode_Contains(u, s) PySequence_Contains(u, s) -#endif -#define __Pyx_PyString_FormatSafe(a, b) ((unlikely((a) == Py_None)) ? 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For development notes see the comments for\n`Issue 80`_.\n\n.. _Cython Parallelism: http://docs.cython.org/src/userguide/parallelism.html\n.. _Issue 80: http://issues.mdanalysis.org/80\n\nLoad the module with ::\n\n import MDAnalysis.lib.parallel.distances\n\n\n.. function:: distance_array(ref, conf[, box[, result]])\n\n Calculate all distances d_ij between the coordinates ``ref[i]`` and\n ``conf[j]`` in the numpy arrays *ref* and *conf*.\n\n This is a parallelized version that will automatically decide on\n how many threads to run.\n\n Periodic boundary conditions can be taken into account if the box\n vectors are provided in the 3x3 matrix *box*. 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"'complex float'" : "'float'"); - case 'd': return (is_complex ? "'complex double'" : "'double'"); - case 'g': return (is_complex ? "'complex long double'" : "'long double'"); - case 'T': return "a struct"; - case 'O': return "Python object"; - case 'P': return "a pointer"; - case 's': case 'p': return "a string"; - case 0: return "end"; - default: return "unparseable format string"; - } -} -static size_t __Pyx_BufFmt_TypeCharToStandardSize(char ch, int is_complex) { - switch (ch) { - case '?': case 'c': case 'b': case 'B': case 's': case 'p': return 1; - case 'h': case 'H': return 2; - case 'i': case 'I': case 'l': case 'L': return 4; - case 'q': case 'Q': return 8; - case 'f': return (is_complex ? 8 : 4); - case 'd': return (is_complex ? 16 : 8); - case 'g': { - PyErr_SetString(PyExc_ValueError, "Python does not define a standard format string size for long double ('g').."); - return 0; - } - case 'O': case 'P': return sizeof(void*); - default: - __Pyx_BufFmt_RaiseUnexpectedChar(ch); - return 0; - } -} -static size_t __Pyx_BufFmt_TypeCharToNativeSize(char ch, int is_complex) { - switch (ch) { - case 'c': case 'b': case 'B': case 's': case 'p': return 1; - case 'h': case 'H': return sizeof(short); - case 'i': case 'I': return sizeof(int); - case 'l': case 'L': return sizeof(long); - #ifdef HAVE_LONG_LONG - case 'q': case 'Q': return sizeof(PY_LONG_LONG); - #endif - case 'f': return sizeof(float) * (is_complex ? 2 : 1); - case 'd': return sizeof(double) * (is_complex ? 2 : 1); - case 'g': return sizeof(long double) * (is_complex ? 2 : 1); - case 'O': case 'P': return sizeof(void*); - default: { - __Pyx_BufFmt_RaiseUnexpectedChar(ch); - return 0; - } - } -} -typedef struct { char c; short x; } __Pyx_st_short; -typedef struct { char c; int x; } __Pyx_st_int; -typedef struct { char c; long x; } __Pyx_st_long; -typedef struct { char c; float x; } __Pyx_st_float; -typedef struct { char c; double x; } __Pyx_st_double; -typedef struct { char c; long double x; } __Pyx_st_longdouble; -typedef struct { char c; void *x; } __Pyx_st_void_p; -#ifdef HAVE_LONG_LONG -typedef struct { char c; PY_LONG_LONG x; } __Pyx_st_longlong; -#endif -static size_t __Pyx_BufFmt_TypeCharToAlignment(char ch, CYTHON_UNUSED int is_complex) { - switch (ch) { - case '?': case 'c': case 'b': case 'B': case 's': case 'p': return 1; - case 'h': case 'H': return sizeof(__Pyx_st_short) - sizeof(short); - case 'i': case 'I': return sizeof(__Pyx_st_int) - sizeof(int); - case 'l': case 'L': return sizeof(__Pyx_st_long) - sizeof(long); -#ifdef HAVE_LONG_LONG - case 'q': case 'Q': return sizeof(__Pyx_st_longlong) - sizeof(PY_LONG_LONG); -#endif - case 'f': return sizeof(__Pyx_st_float) - sizeof(float); - case 'd': return sizeof(__Pyx_st_double) - sizeof(double); - case 'g': return sizeof(__Pyx_st_longdouble) - sizeof(long double); - case 'P': case 'O': return sizeof(__Pyx_st_void_p) - sizeof(void*); - default: - __Pyx_BufFmt_RaiseUnexpectedChar(ch); - return 0; - } -} -/* These are for computing the padding at the end of the struct to align - on the first member of the struct. This will probably the same as above, - but we don't have any guarantees. - */ -typedef struct { short x; char c; } __Pyx_pad_short; -typedef struct { int x; char c; } __Pyx_pad_int; -typedef struct { long x; char c; } __Pyx_pad_long; -typedef struct { float x; char c; } __Pyx_pad_float; -typedef struct { double x; char c; } __Pyx_pad_double; -typedef struct { long double x; char c; } __Pyx_pad_longdouble; -typedef struct { void *x; char c; } __Pyx_pad_void_p; -#ifdef HAVE_LONG_LONG -typedef struct { PY_LONG_LONG x; char c; } __Pyx_pad_longlong; -#endif -static size_t __Pyx_BufFmt_TypeCharToPadding(char ch, CYTHON_UNUSED int is_complex) { - switch (ch) { - case '?': case 'c': case 'b': case 'B': case 's': case 'p': return 1; - case 'h': case 'H': return sizeof(__Pyx_pad_short) - sizeof(short); - case 'i': case 'I': return sizeof(__Pyx_pad_int) - sizeof(int); - case 'l': case 'L': return sizeof(__Pyx_pad_long) - sizeof(long); -#ifdef HAVE_LONG_LONG - case 'q': case 'Q': return sizeof(__Pyx_pad_longlong) - sizeof(PY_LONG_LONG); -#endif - case 'f': return sizeof(__Pyx_pad_float) - sizeof(float); - case 'd': return sizeof(__Pyx_pad_double) - sizeof(double); - case 'g': return sizeof(__Pyx_pad_longdouble) - sizeof(long double); - case 'P': case 'O': return sizeof(__Pyx_pad_void_p) - sizeof(void*); - default: - __Pyx_BufFmt_RaiseUnexpectedChar(ch); - return 0; - } -} -static char __Pyx_BufFmt_TypeCharToGroup(char ch, int is_complex) { - switch (ch) { - case 'c': - return 'H'; - case 'b': case 'h': case 'i': - case 'l': case 'q': case 's': case 'p': - return 'I'; - case 'B': case 'H': case 'I': case 'L': case 'Q': - return 'U'; - case 'f': case 'd': case 'g': - return (is_complex ? 'C' : 'R'); - case 'O': - return 'O'; - case 'P': - return 'P'; - default: { - __Pyx_BufFmt_RaiseUnexpectedChar(ch); - return 0; - } - } -} -static void __Pyx_BufFmt_RaiseExpected(__Pyx_BufFmt_Context* ctx) { - if (ctx->head == NULL || ctx->head->field == &ctx->root) { - const char* expected; - const char* quote; - if (ctx->head == NULL) { - expected = "end"; - quote = ""; - } else { - expected = ctx->head->field->type->name; - quote = "'"; - } - PyErr_Format(PyExc_ValueError, - "Buffer dtype mismatch, expected %s%s%s but got %s", - quote, expected, quote, - __Pyx_BufFmt_DescribeTypeChar(ctx->enc_type, ctx->is_complex)); - } else { - __Pyx_StructField* field = ctx->head->field; - __Pyx_StructField* parent = (ctx->head - 1)->field; - PyErr_Format(PyExc_ValueError, - "Buffer dtype mismatch, expected '%s' but got %s in '%s.%s'", - field->type->name, __Pyx_BufFmt_DescribeTypeChar(ctx->enc_type, ctx->is_complex), - parent->type->name, field->name); - } -} -static int __Pyx_BufFmt_ProcessTypeChunk(__Pyx_BufFmt_Context* ctx) { - char group; - size_t size, offset, arraysize = 1; - if (ctx->enc_type == 0) return 0; - if (ctx->head->field->type->arraysize[0]) { - int i, ndim = 0; - if (ctx->enc_type == 's' || ctx->enc_type == 'p') { - ctx->is_valid_array = ctx->head->field->type->ndim == 1; - ndim = 1; - if (ctx->enc_count != ctx->head->field->type->arraysize[0]) { - PyErr_Format(PyExc_ValueError, - "Expected a dimension of size %zu, got %zu", - ctx->head->field->type->arraysize[0], ctx->enc_count); - return -1; - } - } - if (!ctx->is_valid_array) { - PyErr_Format(PyExc_ValueError, "Expected %d dimensions, got %d", - ctx->head->field->type->ndim, ndim); - return -1; - } - for (i = 0; i < ctx->head->field->type->ndim; i++) { - arraysize *= ctx->head->field->type->arraysize[i]; - } - ctx->is_valid_array = 0; - ctx->enc_count = 1; - } - group = __Pyx_BufFmt_TypeCharToGroup(ctx->enc_type, ctx->is_complex); - do { - __Pyx_StructField* field = ctx->head->field; - __Pyx_TypeInfo* type = field->type; - if (ctx->enc_packmode == '@' || ctx->enc_packmode == '^') { - size = __Pyx_BufFmt_TypeCharToNativeSize(ctx->enc_type, ctx->is_complex); - } else { - size = __Pyx_BufFmt_TypeCharToStandardSize(ctx->enc_type, ctx->is_complex); - } - if (ctx->enc_packmode == '@') { - size_t align_at = __Pyx_BufFmt_TypeCharToAlignment(ctx->enc_type, ctx->is_complex); - size_t align_mod_offset; - if (align_at == 0) return -1; - align_mod_offset = ctx->fmt_offset % align_at; - if (align_mod_offset > 0) ctx->fmt_offset += align_at - align_mod_offset; - if (ctx->struct_alignment == 0) - ctx->struct_alignment = __Pyx_BufFmt_TypeCharToPadding(ctx->enc_type, - ctx->is_complex); - } - if (type->size != size || type->typegroup != group) { - if (type->typegroup == 'C' && type->fields != NULL) { - size_t parent_offset = ctx->head->parent_offset + field->offset; - ++ctx->head; - ctx->head->field = type->fields; - ctx->head->parent_offset = parent_offset; - continue; - } - if ((type->typegroup == 'H' || group == 'H') && type->size == size) { - } else { - __Pyx_BufFmt_RaiseExpected(ctx); - return -1; - } - } - offset = ctx->head->parent_offset + field->offset; - if (ctx->fmt_offset != offset) { - PyErr_Format(PyExc_ValueError, - "Buffer dtype mismatch; next field is at offset %" CYTHON_FORMAT_SSIZE_T "d but %" CYTHON_FORMAT_SSIZE_T "d expected", - (Py_ssize_t)ctx->fmt_offset, (Py_ssize_t)offset); - return -1; - } - ctx->fmt_offset += size; - if (arraysize) - ctx->fmt_offset += (arraysize - 1) * size; - --ctx->enc_count; - while (1) { - if (field == &ctx->root) { - ctx->head = NULL; - if (ctx->enc_count != 0) { - __Pyx_BufFmt_RaiseExpected(ctx); - return -1; - } - break; - } - ctx->head->field = ++field; - if (field->type == NULL) { - --ctx->head; - field = ctx->head->field; - continue; - } else if (field->type->typegroup == 'S') { - size_t parent_offset = ctx->head->parent_offset + field->offset; - if (field->type->fields->type == NULL) continue; - field = field->type->fields; - ++ctx->head; - ctx->head->field = field; - ctx->head->parent_offset = parent_offset; - break; - } else { - break; - } - } - } while (ctx->enc_count); - ctx->enc_type = 0; - ctx->is_complex = 0; - return 0; -} -static CYTHON_INLINE PyObject * -__pyx_buffmt_parse_array(__Pyx_BufFmt_Context* ctx, const char** tsp) -{ - const char *ts = *tsp; - int i = 0, number; - int ndim = ctx->head->field->type->ndim; -; - ++ts; - if (ctx->new_count != 1) { - PyErr_SetString(PyExc_ValueError, - "Cannot handle repeated arrays in format string"); - return NULL; - } - if (__Pyx_BufFmt_ProcessTypeChunk(ctx) == -1) return NULL; - while (*ts && *ts != ')') { - switch (*ts) { - case ' ': case '\f': case '\r': case '\n': case '\t': case '\v': continue; - default: break; - } - number = __Pyx_BufFmt_ExpectNumber(&ts); - if (number == -1) return NULL; - if (i < ndim && (size_t) number != ctx->head->field->type->arraysize[i]) - return PyErr_Format(PyExc_ValueError, - "Expected a dimension of size %zu, got %d", - ctx->head->field->type->arraysize[i], number); - if (*ts != ',' && *ts != ')') - return PyErr_Format(PyExc_ValueError, - "Expected a comma in format string, got '%c'", *ts); - if (*ts == ',') ts++; - i++; - } - if (i != ndim) - return PyErr_Format(PyExc_ValueError, "Expected %d dimension(s), got %d", - ctx->head->field->type->ndim, i); - if (!*ts) { - PyErr_SetString(PyExc_ValueError, - "Unexpected end of format string, expected ')'"); - return NULL; - } - ctx->is_valid_array = 1; - ctx->new_count = 1; - *tsp = ++ts; - return Py_None; -} -static const char* __Pyx_BufFmt_CheckString(__Pyx_BufFmt_Context* ctx, const char* ts) { - int got_Z = 0; - while (1) { - switch(*ts) { - case 0: - if (ctx->enc_type != 0 && ctx->head == NULL) { - __Pyx_BufFmt_RaiseExpected(ctx); - return NULL; - } - if (__Pyx_BufFmt_ProcessTypeChunk(ctx) == -1) return NULL; - if (ctx->head != NULL) { - __Pyx_BufFmt_RaiseExpected(ctx); - return NULL; - } - return ts; - case ' ': - case '\r': - case '\n': - ++ts; - break; - case '<': - if (!__Pyx_IsLittleEndian()) { - PyErr_SetString(PyExc_ValueError, "Little-endian buffer not supported on big-endian compiler"); - return NULL; - } - ctx->new_packmode = '='; - ++ts; - break; - case '>': - case '!': - if (__Pyx_IsLittleEndian()) { - PyErr_SetString(PyExc_ValueError, "Big-endian buffer not supported on little-endian compiler"); - return NULL; - } - ctx->new_packmode = '='; - ++ts; - break; - case '=': - case '@': - case '^': - ctx->new_packmode = *ts++; - break; - case 'T': - { - const char* ts_after_sub; - size_t i, struct_count = ctx->new_count; - size_t struct_alignment = ctx->struct_alignment; - ctx->new_count = 1; - ++ts; - if (*ts != '{') { - PyErr_SetString(PyExc_ValueError, "Buffer acquisition: Expected '{' after 'T'"); - return NULL; - } - if (__Pyx_BufFmt_ProcessTypeChunk(ctx) == -1) return NULL; - ctx->enc_type = 0; - ctx->enc_count = 0; - ctx->struct_alignment = 0; - ++ts; - ts_after_sub = ts; - for (i = 0; i != struct_count; ++i) { - ts_after_sub = __Pyx_BufFmt_CheckString(ctx, ts); - if (!ts_after_sub) return NULL; - } - ts = ts_after_sub; - if (struct_alignment) ctx->struct_alignment = struct_alignment; - } - break; - case '}': - { - size_t alignment = ctx->struct_alignment; - ++ts; - if (__Pyx_BufFmt_ProcessTypeChunk(ctx) == -1) return NULL; - ctx->enc_type = 0; - if (alignment && ctx->fmt_offset % alignment) { - ctx->fmt_offset += alignment - (ctx->fmt_offset % alignment); - } - } - return ts; - case 'x': - if (__Pyx_BufFmt_ProcessTypeChunk(ctx) == -1) return NULL; - ctx->fmt_offset += ctx->new_count; - ctx->new_count = 1; - ctx->enc_count = 0; - ctx->enc_type = 0; - ctx->enc_packmode = ctx->new_packmode; - ++ts; - break; - case 'Z': - got_Z = 1; - ++ts; - if (*ts != 'f' && *ts != 'd' && *ts != 'g') { - __Pyx_BufFmt_RaiseUnexpectedChar('Z'); - return NULL; - } - case 'c': case 'b': case 'B': case 'h': case 'H': case 'i': case 'I': - case 'l': case 'L': case 'q': case 'Q': - case 'f': case 'd': case 'g': - case 'O': case 'p': - if (ctx->enc_type == *ts && got_Z == ctx->is_complex && - ctx->enc_packmode == ctx->new_packmode) { - ctx->enc_count += ctx->new_count; - ctx->new_count = 1; - got_Z = 0; - ++ts; - break; - } - case 's': - if (__Pyx_BufFmt_ProcessTypeChunk(ctx) == -1) return NULL; - ctx->enc_count = ctx->new_count; - ctx->enc_packmode = ctx->new_packmode; - ctx->enc_type = *ts; - ctx->is_complex = got_Z; - ++ts; - ctx->new_count = 1; - got_Z = 0; - break; - case ':': - ++ts; - while(*ts != ':') ++ts; - ++ts; - break; - case '(': - if (!__pyx_buffmt_parse_array(ctx, &ts)) return NULL; - break; - default: - { - int number = __Pyx_BufFmt_ExpectNumber(&ts); - if (number == -1) return NULL; - ctx->new_count = (size_t)number; - } - } - } -} -static CYTHON_INLINE void __Pyx_ZeroBuffer(Py_buffer* buf) { - buf->buf = NULL; - buf->obj = NULL; - buf->strides = __Pyx_zeros; - buf->shape = __Pyx_zeros; - buf->suboffsets = __Pyx_minusones; -} -static CYTHON_INLINE int __Pyx_GetBufferAndValidate( - Py_buffer* buf, PyObject* obj, __Pyx_TypeInfo* dtype, int flags, - int nd, int cast, __Pyx_BufFmt_StackElem* stack) -{ - if (obj == Py_None || obj == NULL) { - __Pyx_ZeroBuffer(buf); - return 0; - } - buf->buf = NULL; - if (__Pyx_GetBuffer(obj, buf, flags) == -1) goto fail; - if (buf->ndim != nd) { - PyErr_Format(PyExc_ValueError, - "Buffer has wrong number of dimensions (expected %d, got %d)", - nd, buf->ndim); - goto fail; - } - if (!cast) { - __Pyx_BufFmt_Context ctx; - __Pyx_BufFmt_Init(&ctx, stack, dtype); - if (!__Pyx_BufFmt_CheckString(&ctx, buf->format)) goto fail; - } - if ((unsigned)buf->itemsize != dtype->size) { - PyErr_Format(PyExc_ValueError, - "Item size of buffer (%" CYTHON_FORMAT_SSIZE_T "d byte%s) does not match size of '%s' (%" CYTHON_FORMAT_SSIZE_T "d byte%s)", - buf->itemsize, (buf->itemsize > 1) ? "s" : "", - dtype->name, (Py_ssize_t)dtype->size, (dtype->size > 1) ? "s" : ""); - goto fail; - } - if (buf->suboffsets == NULL) buf->suboffsets = __Pyx_minusones; - return 0; -fail:; - __Pyx_ZeroBuffer(buf); - return -1; -} -static CYTHON_INLINE void __Pyx_SafeReleaseBuffer(Py_buffer* info) { - if (info->buf == NULL) return; - if (info->suboffsets == __Pyx_minusones) info->suboffsets = NULL; - __Pyx_ReleaseBuffer(info); -} - -static void __Pyx_RaiseBufferIndexError(int axis) { - PyErr_Format(PyExc_IndexError, - "Out of bounds on buffer access (axis %d)", axis); -} - -static CYTHON_INLINE PyObject *__Pyx_GetModuleGlobalName(PyObject *name) { - PyObject *result; -#if CYTHON_COMPILING_IN_CPYTHON - result = PyDict_GetItem(__pyx_d, name); - if (likely(result)) { - Py_INCREF(result); - } else { -#else - result = PyObject_GetItem(__pyx_d, name); - if (!result) { - PyErr_Clear(); -#endif - result = __Pyx_GetBuiltinName(name); - } - return result; -} - -#if CYTHON_COMPILING_IN_CPYTHON -static CYTHON_INLINE PyObject* __Pyx_PyObject_Call(PyObject *func, PyObject *arg, PyObject *kw) { - PyObject *result; - ternaryfunc call = func->ob_type->tp_call; - if (unlikely(!call)) - return PyObject_Call(func, arg, kw); - if (unlikely(Py_EnterRecursiveCall((char*)" while calling a Python object"))) - return NULL; - result = (*call)(func, arg, kw); - Py_LeaveRecursiveCall(); - if (unlikely(!result) && unlikely(!PyErr_Occurred())) { - PyErr_SetString( - PyExc_SystemError, - "NULL result without error in PyObject_Call"); - } - return result; -} -#endif - -static CYTHON_INLINE int __Pyx_TypeTest(PyObject *obj, PyTypeObject *type) { - if (unlikely(!type)) { - PyErr_SetString(PyExc_SystemError, "Missing type object"); - return 0; - } - if (likely(PyObject_TypeCheck(obj, type))) - return 1; - PyErr_Format(PyExc_TypeError, "Cannot convert %.200s to %.200s", - Py_TYPE(obj)->tp_name, type->tp_name); - return 0; -} - -static void __Pyx_RaiseBufferFallbackError(void) { - PyErr_SetString(PyExc_ValueError, - "Buffer acquisition failed on assignment; and then reacquiring the old buffer failed too!"); -} - -static CYTHON_INLINE void __Pyx_ErrRestore(PyObject *type, PyObject *value, PyObject *tb) { -#if CYTHON_COMPILING_IN_CPYTHON - PyObject *tmp_type, *tmp_value, *tmp_tb; - PyThreadState *tstate = PyThreadState_GET(); - tmp_type = tstate->curexc_type; - tmp_value = tstate->curexc_value; - tmp_tb = tstate->curexc_traceback; - tstate->curexc_type = type; - tstate->curexc_value = value; - tstate->curexc_traceback = tb; - Py_XDECREF(tmp_type); - Py_XDECREF(tmp_value); - Py_XDECREF(tmp_tb); -#else - PyErr_Restore(type, value, tb); -#endif -} -static CYTHON_INLINE void __Pyx_ErrFetch(PyObject **type, PyObject **value, PyObject **tb) { -#if CYTHON_COMPILING_IN_CPYTHON - PyThreadState *tstate = PyThreadState_GET(); - *type = tstate->curexc_type; - *value = tstate->curexc_value; - *tb = tstate->curexc_traceback; - tstate->curexc_type = 0; - tstate->curexc_value = 0; - tstate->curexc_traceback = 0; -#else - PyErr_Fetch(type, value, tb); -#endif -} - -#if PY_MAJOR_VERSION < 3 -static void __Pyx_Raise(PyObject *type, PyObject *value, PyObject *tb, - CYTHON_UNUSED PyObject *cause) { - Py_XINCREF(type); - if (!value || value == Py_None) - value = NULL; - else - Py_INCREF(value); - if (!tb || tb == Py_None) - tb = NULL; - else { - Py_INCREF(tb); - if (!PyTraceBack_Check(tb)) { - PyErr_SetString(PyExc_TypeError, - "raise: arg 3 must be a traceback or None"); - goto raise_error; - } - } - if (PyType_Check(type)) { -#if CYTHON_COMPILING_IN_PYPY - if (!value) { - Py_INCREF(Py_None); - value = Py_None; - } -#endif - PyErr_NormalizeException(&type, &value, &tb); - } else { - if (value) { - PyErr_SetString(PyExc_TypeError, - "instance exception may not have a separate value"); - goto raise_error; - } - value = type; - type = (PyObject*) Py_TYPE(type); - Py_INCREF(type); - if (!PyType_IsSubtype((PyTypeObject *)type, (PyTypeObject *)PyExc_BaseException)) { - PyErr_SetString(PyExc_TypeError, - "raise: exception class must be a subclass of BaseException"); - goto raise_error; - } - } - __Pyx_ErrRestore(type, value, tb); - return; -raise_error: - Py_XDECREF(value); - Py_XDECREF(type); - Py_XDECREF(tb); - return; -} -#else -static void __Pyx_Raise(PyObject *type, PyObject *value, PyObject *tb, PyObject *cause) { - PyObject* owned_instance = NULL; - if (tb == Py_None) { - tb = 0; - } else if (tb && !PyTraceBack_Check(tb)) { - PyErr_SetString(PyExc_TypeError, - "raise: arg 3 must be a traceback or None"); - goto bad; - } - if (value == Py_None) - value = 0; - if (PyExceptionInstance_Check(type)) { - if (value) { - PyErr_SetString(PyExc_TypeError, - "instance exception may not have a separate value"); - goto bad; - } - value = type; - type = (PyObject*) Py_TYPE(value); - } else if (PyExceptionClass_Check(type)) { - PyObject *instance_class = NULL; - if (value && PyExceptionInstance_Check(value)) { - instance_class = (PyObject*) Py_TYPE(value); - if (instance_class != type) { - int is_subclass = PyObject_IsSubclass(instance_class, type); - if (!is_subclass) { - instance_class = NULL; - } else if (unlikely(is_subclass == -1)) { - goto bad; - } else { - type = instance_class; - } - } - } - if (!instance_class) { - PyObject *args; - if (!value) - args = PyTuple_New(0); - else if (PyTuple_Check(value)) { - Py_INCREF(value); - args = value; - } else - args = PyTuple_Pack(1, value); - if (!args) - goto bad; - owned_instance = PyObject_Call(type, args, NULL); - Py_DECREF(args); - if (!owned_instance) - goto bad; - value = owned_instance; - if (!PyExceptionInstance_Check(value)) { - PyErr_Format(PyExc_TypeError, - "calling %R should have returned an instance of " - "BaseException, not %R", - type, Py_TYPE(value)); - goto bad; - } - } - } else { - PyErr_SetString(PyExc_TypeError, - "raise: exception class must be a subclass of BaseException"); - goto bad; - } -#if PY_VERSION_HEX >= 0x03030000 - if (cause) { -#else - if (cause && cause != Py_None) { -#endif - PyObject *fixed_cause; - if (cause == Py_None) { - fixed_cause = NULL; - } else if (PyExceptionClass_Check(cause)) { - fixed_cause = PyObject_CallObject(cause, NULL); - if (fixed_cause == NULL) - goto bad; - } else if (PyExceptionInstance_Check(cause)) { - fixed_cause = cause; - Py_INCREF(fixed_cause); - } else { - PyErr_SetString(PyExc_TypeError, - "exception causes must derive from " - "BaseException"); - goto bad; - } - PyException_SetCause(value, fixed_cause); - } - PyErr_SetObject(type, value); - if (tb) { -#if CYTHON_COMPILING_IN_PYPY - PyObject *tmp_type, *tmp_value, *tmp_tb; - PyErr_Fetch(&tmp_type, &tmp_value, &tmp_tb); - Py_INCREF(tb); - PyErr_Restore(tmp_type, tmp_value, tb); - Py_XDECREF(tmp_tb); -#else - PyThreadState *tstate = PyThreadState_GET(); - PyObject* tmp_tb = tstate->curexc_traceback; - if (tb != tmp_tb) { - Py_INCREF(tb); - tstate->curexc_traceback = tb; - Py_XDECREF(tmp_tb); - } -#endif - } -bad: - Py_XDECREF(owned_instance); - return; -} -#endif - -static CYTHON_INLINE void __Pyx_RaiseTooManyValuesError(Py_ssize_t expected) { - PyErr_Format(PyExc_ValueError, - "too many values to unpack (expected %" CYTHON_FORMAT_SSIZE_T "d)", expected); -} - -static CYTHON_INLINE void __Pyx_RaiseNeedMoreValuesError(Py_ssize_t index) { - PyErr_Format(PyExc_ValueError, - "need more than %" CYTHON_FORMAT_SSIZE_T "d value%.1s to unpack", - index, (index == 1) ? "" : "s"); -} - -static CYTHON_INLINE void __Pyx_RaiseNoneNotIterableError(void) { - PyErr_SetString(PyExc_TypeError, "'NoneType' object is not iterable"); -} - -static int __pyx_bisect_code_objects(__Pyx_CodeObjectCacheEntry* entries, int count, int code_line) { - int start = 0, mid = 0, end = count - 1; - if (end >= 0 && code_line > entries[end].code_line) { - return count; - } - while (start < end) { - mid = (start + end) / 2; - if (code_line < entries[mid].code_line) { - end = mid; - } else if (code_line > entries[mid].code_line) { - start = mid + 1; - } else { - return mid; - } - } - if (code_line <= entries[mid].code_line) { - return mid; - } else { - return mid + 1; - } -} -static PyCodeObject *__pyx_find_code_object(int code_line) { - PyCodeObject* code_object; - int pos; - if (unlikely(!code_line) || unlikely(!__pyx_code_cache.entries)) { - return NULL; - } - pos = __pyx_bisect_code_objects(__pyx_code_cache.entries, __pyx_code_cache.count, code_line); - if (unlikely(pos >= __pyx_code_cache.count) || unlikely(__pyx_code_cache.entries[pos].code_line != code_line)) { - return NULL; - } - code_object = __pyx_code_cache.entries[pos].code_object; - Py_INCREF(code_object); - return code_object; -} -static void __pyx_insert_code_object(int code_line, PyCodeObject* code_object) { - int pos, i; - __Pyx_CodeObjectCacheEntry* entries = __pyx_code_cache.entries; - if (unlikely(!code_line)) { - return; - } - if (unlikely(!entries)) { - entries = (__Pyx_CodeObjectCacheEntry*)PyMem_Malloc(64*sizeof(__Pyx_CodeObjectCacheEntry)); - if (likely(entries)) { - __pyx_code_cache.entries = entries; - __pyx_code_cache.max_count = 64; - __pyx_code_cache.count = 1; - entries[0].code_line = code_line; - entries[0].code_object = code_object; - Py_INCREF(code_object); - } - return; - } - pos = __pyx_bisect_code_objects(__pyx_code_cache.entries, __pyx_code_cache.count, code_line); - if ((pos < __pyx_code_cache.count) && unlikely(__pyx_code_cache.entries[pos].code_line == code_line)) { - PyCodeObject* tmp = entries[pos].code_object; - entries[pos].code_object = code_object; - Py_DECREF(tmp); - return; - } - if (__pyx_code_cache.count == __pyx_code_cache.max_count) { - int new_max = __pyx_code_cache.max_count + 64; - entries = (__Pyx_CodeObjectCacheEntry*)PyMem_Realloc( - __pyx_code_cache.entries, (size_t)new_max*sizeof(__Pyx_CodeObjectCacheEntry)); - if (unlikely(!entries)) { - return; - } - __pyx_code_cache.entries = entries; - __pyx_code_cache.max_count = new_max; - } - for (i=__pyx_code_cache.count; i>pos; i--) { - entries[i] = entries[i-1]; - } - entries[pos].code_line = code_line; - entries[pos].code_object = code_object; - __pyx_code_cache.count++; - Py_INCREF(code_object); -} - -#include "compile.h" -#include "frameobject.h" -#include "traceback.h" -static PyCodeObject* __Pyx_CreateCodeObjectForTraceback( - const char *funcname, int c_line, - int py_line, const char *filename) { - PyCodeObject *py_code = 0; - PyObject *py_srcfile = 0; - PyObject *py_funcname = 0; - #if PY_MAJOR_VERSION < 3 - py_srcfile = PyString_FromString(filename); - #else - py_srcfile = PyUnicode_FromString(filename); - #endif - if (!py_srcfile) goto bad; - if (c_line) { - #if PY_MAJOR_VERSION < 3 - py_funcname = PyString_FromFormat( "%s (%s:%d)", funcname, __pyx_cfilenm, c_line); - #else - py_funcname = PyUnicode_FromFormat( "%s (%s:%d)", funcname, __pyx_cfilenm, c_line); - #endif - } - else { - #if PY_MAJOR_VERSION < 3 - py_funcname = PyString_FromString(funcname); - #else - py_funcname = PyUnicode_FromString(funcname); - #endif - } - if (!py_funcname) goto bad; - py_code = __Pyx_PyCode_New( - 0, - 0, - 0, - 0, - 0, - __pyx_empty_bytes, /*PyObject *code,*/ - __pyx_empty_tuple, /*PyObject *consts,*/ - __pyx_empty_tuple, /*PyObject *names,*/ - __pyx_empty_tuple, /*PyObject *varnames,*/ - __pyx_empty_tuple, /*PyObject *freevars,*/ - __pyx_empty_tuple, /*PyObject *cellvars,*/ - py_srcfile, /*PyObject *filename,*/ - py_funcname, /*PyObject *name,*/ - py_line, - __pyx_empty_bytes /*PyObject *lnotab*/ - ); - Py_DECREF(py_srcfile); - Py_DECREF(py_funcname); - return py_code; -bad: - Py_XDECREF(py_srcfile); - Py_XDECREF(py_funcname); - return NULL; -} -static void __Pyx_AddTraceback(const char *funcname, int c_line, - int py_line, const char *filename) { - PyCodeObject *py_code = 0; - PyFrameObject *py_frame = 0; - py_code = __pyx_find_code_object(c_line ? c_line : py_line); - if (!py_code) { - py_code = __Pyx_CreateCodeObjectForTraceback( - funcname, c_line, py_line, filename); - if (!py_code) goto bad; - __pyx_insert_code_object(c_line ? c_line : py_line, py_code); - } - py_frame = PyFrame_New( - PyThreadState_GET(), /*PyThreadState *tstate,*/ - py_code, /*PyCodeObject *code,*/ - __pyx_d, /*PyObject *globals,*/ - 0 /*PyObject *locals*/ - ); - if (!py_frame) goto bad; - py_frame->f_lineno = py_line; - PyTraceBack_Here(py_frame); -bad: - Py_XDECREF(py_code); - Py_XDECREF(py_frame); -} - -#if PY_MAJOR_VERSION < 3 -static int __Pyx_GetBuffer(PyObject *obj, Py_buffer *view, int flags) { - if (PyObject_CheckBuffer(obj)) return PyObject_GetBuffer(obj, view, flags); - if (PyObject_TypeCheck(obj, __pyx_ptype_5numpy_ndarray)) return __pyx_pw_5numpy_7ndarray_1__getbuffer__(obj, view, flags); - PyErr_Format(PyExc_TypeError, "'%.200s' does not have the buffer interface", Py_TYPE(obj)->tp_name); - return -1; -} -static void __Pyx_ReleaseBuffer(Py_buffer *view) { - PyObject *obj = view->obj; - if (!obj) return; - if (PyObject_CheckBuffer(obj)) { - PyBuffer_Release(view); - return; - } - if (PyObject_TypeCheck(obj, __pyx_ptype_5numpy_ndarray)) { __pyx_pw_5numpy_7ndarray_3__releasebuffer__(obj, view); return; } - Py_DECREF(obj); - view->obj = NULL; -} -#endif - - - static PyObject *__Pyx_Import(PyObject *name, PyObject *from_list, int level) { - PyObject *empty_list = 0; - PyObject *module = 0; - PyObject *global_dict = 0; - PyObject *empty_dict = 0; - PyObject *list; - #if PY_VERSION_HEX < 0x03030000 - PyObject *py_import; - py_import = __Pyx_PyObject_GetAttrStr(__pyx_b, __pyx_n_s_import); - if (!py_import) - goto bad; - #endif - if (from_list) - list = from_list; - else { - empty_list = PyList_New(0); - if (!empty_list) - goto bad; - list = empty_list; - } - global_dict = PyModule_GetDict(__pyx_m); - if (!global_dict) - goto bad; - empty_dict = PyDict_New(); - if (!empty_dict) - goto bad; - { - #if PY_MAJOR_VERSION >= 3 - if (level == -1) { - if (strchr(__Pyx_MODULE_NAME, '.')) { - #if PY_VERSION_HEX < 0x03030000 - PyObject *py_level = PyInt_FromLong(1); - if (!py_level) - goto bad; - module = PyObject_CallFunctionObjArgs(py_import, - name, global_dict, empty_dict, list, py_level, NULL); - Py_DECREF(py_level); - #else - module = PyImport_ImportModuleLevelObject( - name, global_dict, empty_dict, list, 1); - #endif - if (!module) { - if (!PyErr_ExceptionMatches(PyExc_ImportError)) - goto bad; - PyErr_Clear(); - } - } - level = 0; - } - #endif - if (!module) { - #if PY_VERSION_HEX < 0x03030000 - PyObject *py_level = PyInt_FromLong(level); - if (!py_level) - goto bad; - module = PyObject_CallFunctionObjArgs(py_import, - name, global_dict, empty_dict, list, py_level, NULL); - Py_DECREF(py_level); - #else - module = PyImport_ImportModuleLevelObject( - name, global_dict, empty_dict, list, level); - #endif - } - } -bad: - #if PY_VERSION_HEX < 0x03030000 - Py_XDECREF(py_import); - #endif - Py_XDECREF(empty_list); - Py_XDECREF(empty_dict); - return module; -} - -static CYTHON_INLINE PyObject* __Pyx_PyInt_From_Py_intptr_t(Py_intptr_t value) { - const Py_intptr_t neg_one = (Py_intptr_t) -1, const_zero = 0; - const int is_unsigned = neg_one > const_zero; - if (is_unsigned) { - if (sizeof(Py_intptr_t) < sizeof(long)) { - return PyInt_FromLong((long) value); - } else if (sizeof(Py_intptr_t) <= sizeof(unsigned long)) { - return PyLong_FromUnsignedLong((unsigned long) value); - } else if (sizeof(Py_intptr_t) <= sizeof(unsigned PY_LONG_LONG)) { - return PyLong_FromUnsignedLongLong((unsigned PY_LONG_LONG) value); - } - } else { - if (sizeof(Py_intptr_t) <= sizeof(long)) { - return PyInt_FromLong((long) value); - } else if (sizeof(Py_intptr_t) <= sizeof(PY_LONG_LONG)) { - return PyLong_FromLongLong((PY_LONG_LONG) value); - } - } - { - int one = 1; int little = (int)*(unsigned char *)&one; - unsigned char *bytes = (unsigned char *)&value; - return _PyLong_FromByteArray(bytes, sizeof(Py_intptr_t), - little, !is_unsigned); - } -} - -#if CYTHON_CCOMPLEX - #ifdef __cplusplus - static CYTHON_INLINE __pyx_t_float_complex __pyx_t_float_complex_from_parts(float x, float y) { - return ::std::complex< float >(x, y); - } - #else - static CYTHON_INLINE __pyx_t_float_complex __pyx_t_float_complex_from_parts(float x, float y) { - return x + y*(__pyx_t_float_complex)_Complex_I; - } - #endif -#else - static CYTHON_INLINE __pyx_t_float_complex __pyx_t_float_complex_from_parts(float x, float y) { - __pyx_t_float_complex z; - z.real = x; - z.imag = y; - return z; - } -#endif - -#if CYTHON_CCOMPLEX -#else - static CYTHON_INLINE int __Pyx_c_eqf(__pyx_t_float_complex a, __pyx_t_float_complex b) { - return (a.real == b.real) && (a.imag == b.imag); - } - static CYTHON_INLINE __pyx_t_float_complex __Pyx_c_sumf(__pyx_t_float_complex a, __pyx_t_float_complex b) { - __pyx_t_float_complex z; - z.real = a.real + b.real; - z.imag = a.imag + b.imag; - return z; - } - static CYTHON_INLINE __pyx_t_float_complex __Pyx_c_difff(__pyx_t_float_complex a, __pyx_t_float_complex b) { - __pyx_t_float_complex z; - z.real = a.real - b.real; - z.imag = a.imag - b.imag; - return z; - } - static CYTHON_INLINE __pyx_t_float_complex __Pyx_c_prodf(__pyx_t_float_complex a, __pyx_t_float_complex b) { - __pyx_t_float_complex z; - z.real = a.real * b.real - a.imag * b.imag; - z.imag = a.real * b.imag + a.imag * b.real; - return z; - } - static CYTHON_INLINE __pyx_t_float_complex __Pyx_c_quotf(__pyx_t_float_complex a, __pyx_t_float_complex b) { - __pyx_t_float_complex z; - float denom = b.real * b.real + b.imag * b.imag; - z.real = (a.real * b.real + a.imag * b.imag) / denom; - z.imag = (a.imag * b.real - a.real * b.imag) / denom; - return z; - } - static CYTHON_INLINE __pyx_t_float_complex __Pyx_c_negf(__pyx_t_float_complex a) { - __pyx_t_float_complex z; - z.real = -a.real; - z.imag = -a.imag; - return z; - } - static CYTHON_INLINE int __Pyx_c_is_zerof(__pyx_t_float_complex a) { - return (a.real == 0) && (a.imag == 0); - } - static CYTHON_INLINE __pyx_t_float_complex __Pyx_c_conjf(__pyx_t_float_complex a) { - __pyx_t_float_complex z; - z.real = a.real; - z.imag = -a.imag; - return z; - } - #if 1 - static CYTHON_INLINE float __Pyx_c_absf(__pyx_t_float_complex z) { - #if !defined(HAVE_HYPOT) || defined(_MSC_VER) - return sqrtf(z.real*z.real + z.imag*z.imag); - #else - return hypotf(z.real, z.imag); - #endif - } - static CYTHON_INLINE __pyx_t_float_complex __Pyx_c_powf(__pyx_t_float_complex a, __pyx_t_float_complex b) { - __pyx_t_float_complex z; - float r, lnr, theta, z_r, z_theta; - if (b.imag == 0 && b.real == (int)b.real) { - if (b.real < 0) { - float denom = a.real * a.real + a.imag * a.imag; - a.real = a.real / denom; - a.imag = -a.imag / denom; - b.real = -b.real; - } - switch ((int)b.real) { - case 0: - z.real = 1; - z.imag = 0; - return z; - case 1: - return a; - case 2: - z = __Pyx_c_prodf(a, a); - return __Pyx_c_prodf(a, a); - case 3: - z = __Pyx_c_prodf(a, a); - return __Pyx_c_prodf(z, a); - case 4: - z = __Pyx_c_prodf(a, a); - return __Pyx_c_prodf(z, z); - } - } - if (a.imag == 0) { - if (a.real == 0) { - return a; - } - r = a.real; - theta = 0; - } else { - r = __Pyx_c_absf(a); - theta = atan2f(a.imag, a.real); - } - lnr = logf(r); - z_r = expf(lnr * b.real - theta * b.imag); - z_theta = theta * b.real + lnr * b.imag; - z.real = z_r * cosf(z_theta); - z.imag = z_r * sinf(z_theta); - return z; - } - #endif -#endif - -#if CYTHON_CCOMPLEX - #ifdef __cplusplus - static CYTHON_INLINE __pyx_t_double_complex __pyx_t_double_complex_from_parts(double x, double y) { - return ::std::complex< double >(x, y); - } - #else - static CYTHON_INLINE __pyx_t_double_complex __pyx_t_double_complex_from_parts(double x, double y) { - return x + y*(__pyx_t_double_complex)_Complex_I; - } - #endif -#else - static CYTHON_INLINE __pyx_t_double_complex __pyx_t_double_complex_from_parts(double x, double y) { - __pyx_t_double_complex z; - z.real = x; - z.imag = y; - return z; - } -#endif - -#if CYTHON_CCOMPLEX -#else - static CYTHON_INLINE int __Pyx_c_eq(__pyx_t_double_complex a, __pyx_t_double_complex b) { - return (a.real == b.real) && (a.imag == b.imag); - } - static CYTHON_INLINE __pyx_t_double_complex __Pyx_c_sum(__pyx_t_double_complex a, __pyx_t_double_complex b) { - __pyx_t_double_complex z; - z.real = a.real + b.real; - z.imag = a.imag + b.imag; - return z; - } - static CYTHON_INLINE __pyx_t_double_complex __Pyx_c_diff(__pyx_t_double_complex a, __pyx_t_double_complex b) { - __pyx_t_double_complex z; - z.real = a.real - b.real; - z.imag = a.imag - b.imag; - return z; - } - static CYTHON_INLINE __pyx_t_double_complex __Pyx_c_prod(__pyx_t_double_complex a, __pyx_t_double_complex b) { - __pyx_t_double_complex z; - z.real = a.real * b.real - a.imag * b.imag; - z.imag = a.real * b.imag + a.imag * b.real; - return z; - } - static CYTHON_INLINE __pyx_t_double_complex __Pyx_c_quot(__pyx_t_double_complex a, __pyx_t_double_complex b) { - __pyx_t_double_complex z; - double denom = b.real * b.real + b.imag * b.imag; - z.real = (a.real * b.real + a.imag * b.imag) / denom; - z.imag = (a.imag * b.real - a.real * b.imag) / denom; - return z; - } - static CYTHON_INLINE __pyx_t_double_complex __Pyx_c_neg(__pyx_t_double_complex a) { - __pyx_t_double_complex z; - z.real = -a.real; - z.imag = -a.imag; - return z; - } - static CYTHON_INLINE int __Pyx_c_is_zero(__pyx_t_double_complex a) { - return (a.real == 0) && (a.imag == 0); - } - static CYTHON_INLINE __pyx_t_double_complex __Pyx_c_conj(__pyx_t_double_complex a) { - __pyx_t_double_complex z; - z.real = a.real; - z.imag = -a.imag; - return z; - } - #if 1 - static CYTHON_INLINE double __Pyx_c_abs(__pyx_t_double_complex z) { - #if !defined(HAVE_HYPOT) || defined(_MSC_VER) - return sqrt(z.real*z.real + z.imag*z.imag); - #else - return hypot(z.real, z.imag); - #endif - } - static CYTHON_INLINE __pyx_t_double_complex __Pyx_c_pow(__pyx_t_double_complex a, __pyx_t_double_complex b) { - __pyx_t_double_complex z; - double r, lnr, theta, z_r, z_theta; - if (b.imag == 0 && b.real == (int)b.real) { - if (b.real < 0) { - double denom = a.real * a.real + a.imag * a.imag; - a.real = a.real / denom; - a.imag = -a.imag / denom; - b.real = -b.real; - } - switch ((int)b.real) { - case 0: - z.real = 1; - z.imag = 0; - return z; - case 1: - return a; - case 2: - z = __Pyx_c_prod(a, a); - return __Pyx_c_prod(a, a); - case 3: - z = __Pyx_c_prod(a, a); - return __Pyx_c_prod(z, a); - case 4: - z = __Pyx_c_prod(a, a); - return __Pyx_c_prod(z, z); - } - } - if (a.imag == 0) { - if (a.real == 0) { - return a; - } - r = a.real; - theta = 0; - } else { - r = __Pyx_c_abs(a); - theta = atan2(a.imag, a.real); - } - lnr = log(r); - z_r = exp(lnr * b.real - theta * b.imag); - z_theta = theta * b.real + lnr * b.imag; - z.real = z_r * cos(z_theta); - z.imag = z_r * sin(z_theta); - return z; - } - #endif -#endif - -static CYTHON_INLINE PyObject* __Pyx_PyInt_From_int(int value) { - const int neg_one = (int) -1, const_zero = 0; - const int is_unsigned = neg_one > const_zero; - if (is_unsigned) { - if (sizeof(int) < sizeof(long)) { - return PyInt_FromLong((long) value); - } else if (sizeof(int) <= sizeof(unsigned long)) { - return PyLong_FromUnsignedLong((unsigned long) value); - } else if (sizeof(int) <= sizeof(unsigned PY_LONG_LONG)) { - return PyLong_FromUnsignedLongLong((unsigned PY_LONG_LONG) value); - } - } else { - if (sizeof(int) <= sizeof(long)) { - return PyInt_FromLong((long) value); - } else if (sizeof(int) <= sizeof(PY_LONG_LONG)) { - return PyLong_FromLongLong((PY_LONG_LONG) value); - } - } - { - int one = 1; int little = (int)*(unsigned char *)&one; - unsigned char *bytes = (unsigned char *)&value; - return _PyLong_FromByteArray(bytes, sizeof(int), - little, !is_unsigned); - } -} - -#define __PYX_VERIFY_RETURN_INT(target_type, func_type, func_value) \ - { \ - func_type value = func_value; \ - if (sizeof(target_type) < sizeof(func_type)) { \ - if (unlikely(value != (func_type) (target_type) value)) { \ - func_type zero = 0; \ - if (is_unsigned && unlikely(value < zero)) \ - goto raise_neg_overflow; \ - else \ - goto raise_overflow; \ - } \ - } \ - return (target_type) value; \ - } - -#if CYTHON_COMPILING_IN_CPYTHON && PY_MAJOR_VERSION >= 3 - #if CYTHON_USE_PYLONG_INTERNALS - #include "longintrepr.h" - #endif -#endif - -static CYTHON_INLINE int __Pyx_PyInt_As_int(PyObject *x) { - const int neg_one = (int) -1, const_zero = 0; - const int is_unsigned = neg_one > const_zero; -#if PY_MAJOR_VERSION < 3 - if (likely(PyInt_Check(x))) { - if (sizeof(int) < sizeof(long)) { - __PYX_VERIFY_RETURN_INT(int, long, PyInt_AS_LONG(x)) - } else { - long val = PyInt_AS_LONG(x); - if (is_unsigned && unlikely(val < 0)) { - goto raise_neg_overflow; - } - return (int) val; - } - } else -#endif - if (likely(PyLong_Check(x))) { - if (is_unsigned) { -#if CYTHON_COMPILING_IN_CPYTHON && PY_MAJOR_VERSION >= 3 - #if CYTHON_USE_PYLONG_INTERNALS - switch (Py_SIZE(x)) { - case 0: return 0; - case 1: __PYX_VERIFY_RETURN_INT(int, digit, ((PyLongObject*)x)->ob_digit[0]); - } - #endif -#endif -#if CYTHON_COMPILING_IN_CPYTHON - if (unlikely(Py_SIZE(x) < 0)) { - goto raise_neg_overflow; - } -#else - { - int result = PyObject_RichCompareBool(x, Py_False, Py_LT); - if (unlikely(result < 0)) - return (int) -1; - if (unlikely(result == 1)) - goto raise_neg_overflow; - } -#endif - if (sizeof(int) <= sizeof(unsigned long)) { - __PYX_VERIFY_RETURN_INT(int, unsigned long, PyLong_AsUnsignedLong(x)) - } else if (sizeof(int) <= sizeof(unsigned PY_LONG_LONG)) { - __PYX_VERIFY_RETURN_INT(int, unsigned PY_LONG_LONG, PyLong_AsUnsignedLongLong(x)) - } - } else { -#if CYTHON_COMPILING_IN_CPYTHON && PY_MAJOR_VERSION >= 3 - #if CYTHON_USE_PYLONG_INTERNALS - switch (Py_SIZE(x)) { - case 0: return 0; 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- } else if (sizeof(long) <= sizeof(PY_LONG_LONG)) { - return PyLong_FromLongLong((PY_LONG_LONG) value); - } - } - { - int one = 1; int little = (int)*(unsigned char *)&one; - unsigned char *bytes = (unsigned char *)&value; - return _PyLong_FromByteArray(bytes, sizeof(long), - little, !is_unsigned); - } -} - -static CYTHON_INLINE long __Pyx_PyInt_As_long(PyObject *x) { - const long neg_one = (long) -1, const_zero = 0; - const int is_unsigned = neg_one > const_zero; -#if PY_MAJOR_VERSION < 3 - if (likely(PyInt_Check(x))) { - if (sizeof(long) < sizeof(long)) { - __PYX_VERIFY_RETURN_INT(long, long, PyInt_AS_LONG(x)) - } else { - long val = PyInt_AS_LONG(x); - if (is_unsigned && unlikely(val < 0)) { - goto raise_neg_overflow; - } - return (long) val; - } - } else -#endif - if (likely(PyLong_Check(x))) { - if (is_unsigned) { -#if CYTHON_COMPILING_IN_CPYTHON && PY_MAJOR_VERSION >= 3 - #if CYTHON_USE_PYLONG_INTERNALS - switch (Py_SIZE(x)) { - case 0: return 0; - case 1: __PYX_VERIFY_RETURN_INT(long, digit, ((PyLongObject*)x)->ob_digit[0]); - } - #endif -#endif -#if CYTHON_COMPILING_IN_CPYTHON - if (unlikely(Py_SIZE(x) < 0)) { - goto raise_neg_overflow; - } -#else - { - int result = PyObject_RichCompareBool(x, Py_False, Py_LT); - if (unlikely(result < 0)) - return (long) -1; - if (unlikely(result == 1)) - goto raise_neg_overflow; - } -#endif - if (sizeof(long) <= sizeof(unsigned long)) { - __PYX_VERIFY_RETURN_INT(long, unsigned long, PyLong_AsUnsignedLong(x)) - } else if (sizeof(long) <= sizeof(unsigned PY_LONG_LONG)) { - __PYX_VERIFY_RETURN_INT(long, unsigned PY_LONG_LONG, PyLong_AsUnsignedLongLong(x)) - } - } else { -#if CYTHON_COMPILING_IN_CPYTHON && PY_MAJOR_VERSION >= 3 - #if CYTHON_USE_PYLONG_INTERNALS - switch (Py_SIZE(x)) { - case 0: return 0; - case 1: __PYX_VERIFY_RETURN_INT(long, digit, +(((PyLongObject*)x)->ob_digit[0])); - case -1: __PYX_VERIFY_RETURN_INT(long, sdigit, -(sdigit) ((PyLongObject*)x)->ob_digit[0]); - } - #endif -#endif - if (sizeof(long) <= sizeof(long)) { - __PYX_VERIFY_RETURN_INT(long, long, PyLong_AsLong(x)) - } else if (sizeof(long) <= sizeof(PY_LONG_LONG)) { - __PYX_VERIFY_RETURN_INT(long, PY_LONG_LONG, PyLong_AsLongLong(x)) - } - } - { -#if CYTHON_COMPILING_IN_PYPY && !defined(_PyLong_AsByteArray) - PyErr_SetString(PyExc_RuntimeError, - "_PyLong_AsByteArray() not available in PyPy, cannot convert large numbers"); -#else - long val; - PyObject *v = __Pyx_PyNumber_Int(x); - #if PY_MAJOR_VERSION < 3 - if (likely(v) && !PyLong_Check(v)) { - PyObject *tmp = v; - v = PyNumber_Long(tmp); - Py_DECREF(tmp); - } - #endif - if (likely(v)) { - int one = 1; int is_little = (int)*(unsigned char *)&one; - unsigned char *bytes = (unsigned char *)&val; - int ret = _PyLong_AsByteArray((PyLongObject *)v, - bytes, sizeof(val), - is_little, !is_unsigned); - Py_DECREF(v); - if (likely(!ret)) - return val; - } -#endif - return (long) -1; - } - } else { - long val; - PyObject *tmp = __Pyx_PyNumber_Int(x); - if (!tmp) return (long) -1; - val = __Pyx_PyInt_As_long(tmp); - Py_DECREF(tmp); - return val; - } -raise_overflow: - PyErr_SetString(PyExc_OverflowError, - "value too large to convert to long"); - return (long) -1; -raise_neg_overflow: - PyErr_SetString(PyExc_OverflowError, - "can't convert negative value to long"); - return (long) -1; -} - -static int __Pyx_check_binary_version(void) { - char ctversion[4], rtversion[4]; - PyOS_snprintf(ctversion, 4, "%d.%d", PY_MAJOR_VERSION, PY_MINOR_VERSION); - PyOS_snprintf(rtversion, 4, "%s", Py_GetVersion()); - if (ctversion[0] != rtversion[0] || ctversion[2] != rtversion[2]) { - char message[200]; - PyOS_snprintf(message, sizeof(message), - "compiletime version %s of module '%.100s' " - "does not match runtime version %s", - ctversion, __Pyx_MODULE_NAME, rtversion); - return PyErr_WarnEx(NULL, message, 1); - } - return 0; -} - -#ifndef __PYX_HAVE_RT_ImportModule -#define __PYX_HAVE_RT_ImportModule -static PyObject *__Pyx_ImportModule(const char *name) { - PyObject *py_name = 0; - PyObject *py_module = 0; - py_name = __Pyx_PyIdentifier_FromString(name); - if (!py_name) - goto bad; - py_module = PyImport_Import(py_name); - Py_DECREF(py_name); - return py_module; -bad: - Py_XDECREF(py_name); - return 0; -} -#endif - -#ifndef __PYX_HAVE_RT_ImportType -#define __PYX_HAVE_RT_ImportType -static PyTypeObject *__Pyx_ImportType(const char *module_name, const char *class_name, - size_t size, int strict) -{ - PyObject *py_module = 0; 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-#endif - if (likely(PyLong_CheckExact(b))) { - #if CYTHON_COMPILING_IN_CPYTHON && PY_MAJOR_VERSION >= 3 - #if CYTHON_USE_PYLONG_INTERNALS - switch (Py_SIZE(b)) { - case -1: return -(sdigit)((PyLongObject*)b)->ob_digit[0]; - case 0: return 0; - case 1: return ((PyLongObject*)b)->ob_digit[0]; - } - #endif - #endif - return PyLong_AsSsize_t(b); - } - x = PyNumber_Index(b); - if (!x) return -1; - ival = PyInt_AsSsize_t(x); - Py_DECREF(x); - return ival; -} -static CYTHON_INLINE PyObject * __Pyx_PyInt_FromSize_t(size_t ival) { - return PyInt_FromSize_t(ival); -} - - -#endif /* Py_PYTHON_H */ diff --git a/package/MDAnalysis/lib/distances_parallel.pyx b/package/MDAnalysis/lib/distances_parallel.pyx deleted file mode 100644 index 1a1ca427ea8..00000000000 --- a/package/MDAnalysis/lib/distances_parallel.pyx +++ /dev/null @@ -1,215 +0,0 @@ -# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding: utf-8 -*- -# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 fileencoding=utf-8 -# -# MDAnalysis --- http://www.mdanalysis.org -# Copyright (c) 2006-2014 Naveen Michaud-Agrawal, -# Elizabeth J. Denning, Oliver Beckstein, -# and contributors (see AUTHORS for the full list) -# Released under the GNU Public Licence, v2 or any higher version -# -# Please cite your use of MDAnalysis in published work: -# -# N. Michaud-Agrawal, E. J. Denning, T. B. Woolf, and -# O. Beckstein. MDAnalysis: A Toolkit for the Analysis of -# Molecular Dynamics Simulations. J. Comput. Chem. 32 (2011), 2319--2327, -# doi:10.1002/jcc.21787 -# - -""" -Fast parallel distance array computation --- :mod:`MDAnalysis.lib.parallel.distances` -====================================================================================== - -:Author: Jan Domański -:Year: 2012 -:Licence: GPL - -A fast, parallel :func:`distance_array` function as a substitute for -:func:`MDAnalysis.lib.distances.distance_array`; implemented with -`Cython Parallelism`_. For development notes see the comments for -`Issue 80`_. - -.. _Cython Parallelism: http://docs.cython.org/src/userguide/parallelism.html -.. _Issue 80: http://issues.mdanalysis.org/80 - -Load the module with :: - - import MDAnalysis.lib.parallel.distances - - -.. function:: distance_array(ref, conf[, box[, result]]) - - Calculate all distances d_ij between the coordinates ``ref[i]`` and - ``conf[j]`` in the numpy arrays *ref* and *conf*. - - This is a parallelized version that will automatically decide on - how many threads to run. - - Periodic boundary conditions can be taken into account if the box - vectors are provided in the 3x3 matrix *box*. The default ``None`` - calculates simple distances. - - A pre-allocated array can be supplied as *results*. - - .. warning:: - Only orthorhombic boxes are supported for *box*, anything else will - produce wrong results. - - .. versionadded:: 0.7.7 - -.. function:: distance_array_serial(ref, conf[, box[, result]]) - - Calculate all distances d_ij between the coordinates ref[i] and - conf[j] in the numpy arrays *ref* and *conf*. - - Periodic boundary conditions can be taken into account if the box - vectors are provided in the 3x3 matrix *box*. The default ``None`` - calculates simple distances. - - A pre-allocated array can be supplied as *results*. - - Serial version (to check the parallel version). This version is - slightly slower than the regular serial (pure C) - :func:`MDAnalysis.lib.distances.distance_array` function. - - .. warning:: - Only orthorhombic boxes are supported for *box*, anything else will - produce wrong results. - - .. versionadded:: 0.7.7 -""" - -cimport numpy as np -cimport cython -from cython.parallel import parallel, prange - -import numpy as np - -# Register a np.float64 as data type 'DTYPE_t' -DTYPE = np.float32 -ctypedef np.float32_t DTYPE_t - -# Register a C math sqrt function -cdef extern from "math.h": - float sqrt(double x) nogil - float fabs(double x) nogil - float round(double x) nogil - -def distance_array_serial(np.ndarray[DTYPE_t, ndim=2] coordA, \ - np.ndarray[DTYPE_t, ndim=2] coordB, \ - np.ndarray[DTYPE_t, ndim=1] box = None, \ - np.ndarray[DTYPE_t, ndim=2] result = None): - """distance_array_serial(ref,conf[,box[,result]]) - - Calculate all distances d_ij between the coordinates ref[i] and - conf[j] in the numpy arrays *ref* and *conf*. - - Periodic boundary conditions can be taken into account if the box - vectors are provided in the 3x3 matrix *box*. - - A pre-allocated array can be supplied as *results*. - - Serial version (to check the parallel version). This version is - slightly slower than the regular serial (pure C) - :func:`MDAnalysis.lib.distances.distance_array` function. - - .. warning:: - Only orthorhombic boxes are supported, anything else will - produce wrong results. - """ - cdef DTYPE_t x, y, z, dist - cdef Py_ssize_t i, j - - cdef char has_box = 0 - cdef DTYPE_t box_x, box_y, box_z - - if box is not None: - has_box = 1 - box_x = box[0] - box_y = box[1] - box_z = box[2] - - rows = coordA.shape[0]; - cols = coordB.shape[0]; - assert rows == cols, """Coordinate arrays of the same length must be used. - Distance matrix must be square: number of rows (%d) must be the same as the number of columns (%d)""" % (rows, cols) - - if result is None: - result = np.empty((rows, cols), dtype=DTYPE) - else: - assert result.shape[0] == rows, "Results array should have %d rows, has %d" % (rows, result.shape[0]) - assert result.shape[1] == cols, "Results array should have %d columns, has %d" % (cols, result.shape[1]) - - # The two loops are independent, let's use - for i in range(rows) : - for j in range(cols) : - x = coordA[i,0] - coordB[j,0]; - y = coordA[i,1] - coordB[j,1]; - z = coordA[i,2] - coordB[j,2]; - # Python objects, including np.ndarrays (even when defined) - # cannot be indexed. This has been changed in Cython 0.17-beta1 - if has_box == 1: - x = x - box_x*round(x/box_x); - y = y - box_y*round(y/box_y); - z = z - box_z*round(z/box_z); - dist = sqrt((x*x)+(y*y)+(z*z)); - result[i,j] = dist; - return result - -# Jan: minimum_image has been dopted from calc_distances.h - there it's using -# doubles for positions and floats for box, while I've used float32 for -# both; I'll be happy to change, if there is a convention. - -@cython.boundscheck(False) -def distance_array(np.ndarray[DTYPE_t, ndim=2] coordA, \ - np.ndarray[DTYPE_t, ndim=2] coordB, \ - np.ndarray[DTYPE_t, ndim=1] box = None, \ - np.ndarray[DTYPE_t, ndim=2] result = None): - - """distance_array(ref,conf,box=None,result=None) - - Calculate all distances d_ij between the coordinates ref[i] and - conf[j] in the numpy arrays *ref* and *conf*. - - Parallel version that will automatically decide on how many threads - to run. - """ - cdef DTYPE_t x, y, z, dist - cdef Py_ssize_t i, j - - cdef char has_box = 0 - cdef DTYPE_t box_x, box_y, box_z - - if box is not None: - has_box = 1 - box_x = box[0] - box_y = box[1] - box_z = box[2] - - # FIXME assume that coorA and coorB are of tha same length - rows = coordA.shape[0]; - cols = coordB.shape[0]; - - if result is None: - result = np.empty((rows, cols), dtype=DTYPE) - else: - assert result.shape[0] == rows, "Results array should have %d rows, has %d" % (rows, result.shape[0]) - assert result.shape[1] == cols, "Results array should have %d columns, has %d" % (cols, result.shape[1]) - - with nogil, parallel(): - # The two loops are independent, let's use - for i in prange(rows, schedule="dynamic", chunksize=50) : - for j in range(cols) : - x = coordA[i,0] - coordB[j,0]; - y = coordA[i,1] - coordB[j,1]; - z = coordA[i,2] - coordB[j,2]; - # Python objects, including np.ndarrays (even when defined) - # cannot be indexed. This has been changed in Cython 0.17-beta1 - if has_box == 1: - x = x - box_x*round(x/box_x); - y = y - box_y*round(y/box_y); - z = z - box_z*round(z/box_z); - # FIXME this might not be the optimal thing to do - dist = sqrt((x*x)+(y*y)+(z*z)); - result[i,j] = dist; - return result - diff --git a/package/MDAnalysis/lib/parallel/__init__.py b/package/MDAnalysis/lib/parallel/__init__.py deleted file mode 100644 index 9be08e3a469..00000000000 --- a/package/MDAnalysis/lib/parallel/__init__.py +++ /dev/null @@ -1,35 +0,0 @@ -# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*- -# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 fileencoding=utf-8 -# -# MDAnalysis --- http://www.MDAnalysis.org -# Copyright (c) 2006-2015 Naveen Michaud-Agrawal, Elizabeth J. Denning, Oliver Beckstein -# and contributors (see AUTHORS for the full list) -# -# Released under the GNU Public Licence, v2 or any higher version -# -# Please cite your use of MDAnalysis in published work: -# -# N. Michaud-Agrawal, E. J. Denning, T. B. Woolf, and O. Beckstein. -# MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations. -# J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787 -# - -""" -Parallel algorithms for MDAnalysis -================================== - -The :mod:`MDAnalysis.lib.parallel` module contains implementations of -standard functions that can make use of parallelization available on -modern multi-core processors. - -.. Warning:: - - Using parallel code is under active development in MDAnalysis and - it is possible that the parallel code has some bugs or - incompatibilities or less features than the serial code. - -.. automodule:: MDAnalysis.lib.parallel.distances - -""" - -from . import distances diff --git a/package/setup.py b/package/setup.py index 1f8c4ef7e6a..f5d031a1e41 100755 --- a/package/setup.py +++ b/package/setup.py @@ -286,12 +286,6 @@ def extensions(config): define_macros=define_macros + parallel_macros, extra_compile_args=parallel_args, extra_link_args=parallel_args) - parallel_dist = MDAExtension("lib.parallel.distances", - ['MDAnalysis/lib/distances_parallel' + source_suffix], - include_dirs=include_dirs, - libraries=['m'] + parallel_libraries, - extra_compile_args=parallel_args, - extra_link_args=parallel_args) qcprot = MDAExtension('lib.qcprot', ['MDAnalysis/lib/src/pyqcprot/pyqcprot' + source_suffix], include_dirs=include_dirs, @@ -312,7 +306,7 @@ def extensions(config): include_dirs=include_dirs, define_macros=largefile_macros) - return [dcd, dcd_time, distances, distances_omp, parallel_dist, qcprot, + return [dcd, dcd_time, distances, distances_omp, qcprot, transformation, xdr] if __name__ == '__main__': diff --git a/testsuite/MDAnalysisTests/test_parallel.py b/testsuite/MDAnalysisTests/test_parallel.py deleted file mode 100644 index acf7e24cde8..00000000000 --- a/testsuite/MDAnalysisTests/test_parallel.py +++ /dev/null @@ -1,102 +0,0 @@ -# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*- -# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 fileencoding=utf-8 -# -# MDAnalysis --- http://www.MDAnalysis.org -# Copyright (c) 2006-2015 Naveen Michaud-Agrawal, Elizabeth J. Denning, Oliver Beckstein -# and contributors (see AUTHORS for the full list) -# -# Released under the GNU Public Licence, v2 or any higher version -# -# Please cite your use of MDAnalysis in published work: -# -# N. Michaud-Agrawal, E. J. Denning, T. B. Woolf, and O. Beckstein. -# MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations. -# J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787 -# -from MDAnalysis.lib.parallel.distances import distance_array, distance_array_serial -from MDAnalysis.lib.distances import distance_array as distance_array_reference - -import numpy as np -from numpy.testing import * - - -try: - from numpy.testing import assert_allclose -except ImportError: - # not implemented in numpy 1.3 ... 1.4.1 - def assert_allclose(actual, desired, rtol=1e-7, atol=0, err_msg='', verbose=True): - # from numpy/testing/utils.py (1.6.1) - import numpy.testing.utils - - def compare(x, y): - return np.allclose(x, y, rtol=rtol, atol=atol) - - actual, desired = np.asanyarray(actual), np.asanyarray(desired) - header = 'Not equal to tolerance rtol=%g, atol=%g' % (rtol, atol) - numpy.testing.utils.assert_array_compare(compare, actual, desired, err_msg=str(err_msg), verbose=verbose, - header=header) - - -class TestDistances(TestCase): - """ - Test if cython (serial and parallel) distance matrices are the same as - MDAnalysis.lib.distances.distance_array - """ - - def setUp(self): - # Create two random sets of 3N coordinates, in the same format - # as delivered by MDAnalysis coordinate readers - self.coord = [ - np.random.random((100, 3)).astype(np.float32), - np.random.random((100, 3)).astype(np.float32), - ] - self.ref = distance_array_reference(self.coord[0], self.coord[1]) - self.box = (np.random.random((3)) * np.random.random()).astype(np.float32) - self.ref_pbc = distance_array_reference(self.coord[0], self.coord[1], box=self.box) - - def test_PBC2(self): - a = np.array([7.90146923, -13.72858524, 3.75326586], dtype=np.float32) - b = np.array([-1.36250901, 13.45423985, -0.36317623], dtype=np.float32) - box = np.array([5.5457325, 5.5457325, 5.5457325], dtype=np.float32) - - def mindist(a, b, box): - x = a - b - return np.linalg.norm(x - np.rint(x / box) * box) - - ref = mindist(a, b, box) - val = distance_array(np.array([a]), np.array([b]), box)[0, 0] - assert_allclose(val, ref, rtol=1e-6, atol=1e-6, - err_msg="Issue 151 not correct (PBC in distance array)") - - def test_distance_array_parallel(self): - cython_parallel = distance_array(self.coord[0], self.coord[1]) - assert_allclose(cython_parallel, self.ref, rtol=1e-6, atol=1e-6, - err_msg="Cython parallel distance matrix does not match C") - - def test_distance_array_parallel_results(self): - result = np.empty((self.coord[0].shape[0], self.coord[0].shape[0])).astype(np.float32) - cython_parallel = distance_array(self.coord[0], self.coord[1], result=result) - assert_allclose(cython_parallel, self.ref, rtol=1e-6, atol=1e-6, - err_msg="Cython parallel distance matrix does not match C") - - def test_distance_array_parallel_pbc(self): - cython_parallel = distance_array(self.coord[0], self.coord[1], box=self.box) - assert_allclose(cython_parallel, self.ref_pbc, rtol=1e-6, atol=1e-6, - err_msg="Cython parallel distance matrix does not match C") - - def test_distance_array_serial(self): - coord = self.coord - cython_serial = distance_array_serial(self.coord[0], self.coord[1]) - assert_allclose(cython_serial, self.ref, rtol=1e-6, atol=1e-6, - err_msg="Cython serial distance matrix does not match C") - - def test_distance_array_serial_results(self): - result = np.empty((self.coord[0].shape[0], self.coord[0].shape[0])).astype(np.float32) - cython_parallel = distance_array_serial(self.coord[0], self.coord[1], result=result) - assert_allclose(cython_parallel, self.ref, rtol=1e-6, atol=1e-6, - err_msg="Cython parallel distance matrix does not match C") - - def test_distance_array_serial_pbc(self): - cython_parallel = distance_array_serial(self.coord[0], self.coord[1], box=self.box) - assert_allclose(cython_parallel, self.ref_pbc, rtol=1e-6, atol=1e-6, - err_msg="Cython parallel distance matrix does not match C")