2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012, by the GROMACS development team, led by
5 * David van der Spoel, Berk Hess, Erik Lindahl, and including many
6 * others, as listed in the AUTHORS file in the top-level source
7 * directory and at http://www.gromacs.org.
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10 * modify it under the terms of the GNU Lesser General Public License
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14 * GROMACS is distributed in the hope that it will be useful,
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17 * Lesser General Public License for more details.
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33 * the research papers on the package. Check out http://www.gromacs.org.
35 /* Manually created from config.h.in to work with cmake */
37 /* Disable warnings about double-to-float conversion accuracy loss on MSVC */
39 #pragma warning (disable : 4305)
40 #pragma warning (disable : 4244)
41 #pragma warning (disable : 4101)
42 #pragma warning (disable : 4996)
43 #pragma warning (disable : 4267)
44 #pragma warning (disable : 4090)
47 /* Name of package (translate from cmake to autoconf macro name) */
48 #define PACKAGE "@PROJECT_NAME@"
50 /* Version number of package (translate from cmake to autoconf macro name) */
51 #define VERSION "@PROJECT_VERSION@"
53 /* Use the version string from generated version.h */
54 #cmakedefine USE_VERSION_H
56 /* Default location of data files */
57 #define GMXLIBDIR "@GMXLIBDIR@"
59 /* Turn off water-water neighborlist optimization only - not used right now */
60 #cmakedefine DISABLE_WATERWATER_NLIST
62 /* Turn off all water neighborlist optimization - not used right now */
63 #cmakedefine DISABLE_WATER_NLIST
66 #cmakedefine GMX_FORTRAN
68 /* Define to a macro mangling the given C identifier (in lower and upper
69 case), which must not contain underscores, for linking with Fortran. */
70 #define F77_FUNC(name,NAME) @F77_FUNCDEF@
72 /* As F77_FUNC, but for C identifiers containing underscores. */
73 #define F77_FUNC_(name,NAME) @F77_FUNCDEF_@
75 /* IEEE754 floating-point format. Memory layout is defined by macros
76 * GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER and GMX_IEEE754_BIG_ENDIAN_WORD_ORDER.
78 #cmakedefine GMX_FLOAT_FORMAT_IEEE754
80 /* Use assembly intrinsics kernels for BlueGene */
81 #cmakedefine GMX_BLUEGENE
83 /* Power6 acceleration */
84 #cmakedefine GMX_POWER6
86 /* Work around broken calloc() */
87 #cmakedefine GMX_BROKEN_CALLOC
89 /* Enable special hacks for Cray XT3 */
90 #cmakedefine GMX_CRAY_XT3
92 /* Do not optimize FFTW setups (not needed with SSE FFT kernels) */
93 #cmakedefine GMX_DISABLE_FFTW_MEASURE
95 /* Compile in double precision */
96 #cmakedefine GMX_DOUBLE
98 /* Use Built-in FFTPACK FFT library */
99 #cmakedefine GMX_FFT_FFTPACK
101 /* Use FFTW3 FFT library */
102 #cmakedefine GMX_FFT_FFTW3
104 /* Use Intel MKL FFT library */
105 #cmakedefine GMX_FFT_MKL
107 /* Use AMD core math library */
108 #cmakedefine GMX_FFT_ACML
110 /* SSE2 instructions available */
111 #cmakedefine GMX_X86_SSE2
113 /* SSE4.1 instructions available */
114 #cmakedefine GMX_X86_SSE4_1
116 /* AVX 128-bit FMA instructions available */
117 #cmakedefine GMX_X86_AVX_128_FMA
119 /* AVX 256-bit instructions available */
120 #cmakedefine GMX_X86_AVX_256
122 /* SSE2 was selected as CPU acceleration level */
123 #cmakedefine GMX_CPU_ACCELERATION_X86_SSE2
125 /* SSE4.1 was selected as CPU acceleration level */
126 #cmakedefine GMX_CPU_ACCELERATION_X86_SSE4_1
128 /* AVX 128-bit FMA was selected as CPU acceleration level */
129 #cmakedefine GMX_CPU_ACCELERATION_X86_AVX_128_FMA
131 /* AVX 256-bit was selected as CPU acceleration level */
132 #cmakedefine GMX_CPU_ACCELERATION_X86_AVX_256
134 /* String for CPU acceleration choice (for writing to log files and stdout) */
135 #define GMX_CPU_ACCELERATION_STRING "@GMX_CPU_ACCELERATION@"
137 /* Integer byte order is big endian. */
138 #cmakedefine GMX_INTEGER_BIG_ENDIAN
140 /* Use our own instead of system XDR libraries */
141 #cmakedefine GMX_INTERNAL_XDR
143 /* Use MPI (with mpicc) for parallelization */
144 #cmakedefine GMX_LIB_MPI
146 /* MPI_IN_PLACE exists for collective operations */
147 #cmakedefine MPI_IN_PLACE_EXISTS
149 /* Make a parallel version of GROMACS using message passing
150 (MPI or thread_mpi) */
153 /* Use threads_mpi for parallelization */
154 #cmakedefine GMX_THREAD_MPI
156 /* Use OpenMP multithreading */
157 #cmakedefine GMX_OPENMP
159 /* Ignore calls to nice(3) */
160 #cmakedefine GMX_NO_NICE
162 /* Ignore calls to system(3) */
163 #cmakedefine GMX_NO_SYSTEM
165 /* Use (modified) Gamess-UK for QM-MM calculations */
166 #cmakedefine GMX_QMMM_GAMESS
168 /* Use (modified) Gaussian0x for QM-MM calculations */
169 #cmakedefine GMX_QMMM_GAUSSIAN
171 /* Use (modified) Mopac 7 for QM-MM calculations */
172 #cmakedefine GMX_QMMM_MOPAC
174 /* Use the GROMACS software 1/sqrt(x) */
175 #cmakedefine GMX_SOFTWARE_INVSQRT
177 /* Use the PowerPC hardware 1/sqrt(x) */
178 #cmakedefine GMX_POWERPC_INVSQRT
180 /* Use sub-counters */
181 #cmakedefine GMX_CYCLE_SUBCOUNTERS
183 /* Compile with plugin support */
184 #cmakedefine GMX_USE_PLUGINS
186 /* Fallback path for VMD plug-ins */
187 #define GMX_VMD_PLUGIN_PATH "@GMX_VMD_PLUGIN_PATH@"
189 /* Define when pthreads are used */
190 #cmakedefine THREAD_PTHREADS
192 /* Define when Windows threads are used */
193 #cmakedefine THREAD_WINDOWS
195 /* Define when thread-MPI atomic operations are available */
196 #cmakedefine TMPI_ATOMICS
198 /* Define for busy wait option */
199 #cmakedefine TMPI_WAIT_FOR_NO_ONE
201 /* Define for copy buffer option */
202 #cmakedefine TMPI_COPY_BUFFER
204 /* Define for profiling option */
205 #cmakedefine TMPI_PROFILE
207 /* Define for Linux pthread_setaffinity */
208 #cmakedefine HAVE_PTHREAD_SETAFFINITY
210 /* Define for Windows NUMA-aware allocator functions*/
211 #cmakedefine TMPI_WINDOWS_NUMA_API
213 /* Define for sysconf() */
214 #cmakedefine HAVE_SYSCONF
216 /* Define for GetSystemInfo() */
217 #cmakedefine HAVE_SYSTEM_INFO
219 /* Enable x86 gcc inline assembly */
220 #cmakedefine GMX_X86_GCC_INLINE_ASM
222 /* Use GPU native acceleration */
225 /* Define to 1 if the system has the type gmx_bool. */
226 #cmakedefine HAVE_BOOL
228 /* Define to 1 if fseeko (and presumably ftello) exists and is declared. */
229 #cmakedefine HAVE_FSEEKO
231 /* Define to 1 if _fseeki64 (and presumably _fseeki64) exists and is declared. */
232 #cmakedefine HAVE__FSEEKI64
234 /* Define to 1 if you have the m library (-lm). */
235 #cmakedefine HAVE_LIBM
237 /* Define to 1 if you have the mkl library (-lmkl). */
238 #cmakedefine HAVE_LIBMKL
240 /* Define to 1 if you have the gsl library (-lgsl). */
241 #cmakedefine HAVE_LIBGSL
243 /* Define to 1 if you have the dl library (-ldl). */
244 #cmakedefine HAVE_LIBDL
246 /* Have io.h (windows)*/
247 #cmakedefine HAVE_IO_H
249 /* Define to 1 if you have the strcasecmp() function. */
250 #cmakedefine HAVE_STRCASECMP
252 /* Define to 1 if you have the strdup() function. */
253 #cmakedefine HAVE_STRDUP
255 /* Define to 1 if you have the vfprintf() function. */
256 #cmakedefine HAVE_VFPRINTF
258 /* Define to 1 if you have the memcmp() function. */
259 #cmakedefine HAVE_MEMCMP
261 /* Define to 1 if you have the posix_memalign() function. */
262 #cmakedefine HAVE_POSIX_MEMALIGN
264 /* Define to 1 if you have the memalign() function. */
265 #cmakedefine HAVE_MEMALIGN
267 /* Define to 1 if you have the MSVC _aligned_malloc() function. */
268 #cmakedefine HAVE__ALIGNED_MALLOC
270 /* Define to 1 if you have the gettimeofday() function. */
271 #cmakedefine HAVE_GETTIMEOFDAY
273 /* Define to 1 if you have the cbrt() function. */
274 #cmakedefine HAVE_CBRT
276 /* Define to 1 if you have the isnan() function. */
277 #cmakedefine HAVE_ISNAN
279 /* Define to 1 if you have the _isnan() function. */
280 #cmakedefine HAVE__ISNAN
282 /* Define to 1 if you have the isfinite() function. */
283 #cmakedefine HAVE_ISFINITE
285 /* Define to 1 if you have the _isfinite() function. */
286 #cmakedefine HAVE__ISFINITE
288 /* Define to 1 if you have the _finite() function. */
289 #cmakedefine HAVE__FINITE
291 /* Define to 1 if you have the fsync() function. */
292 #cmakedefine HAVE_FSYNC
294 /* Define to 1 if you have the Windows _commit() function. */
295 #cmakedefine HAVE__COMMIT
297 /* Define to 1 if you have the fileno() function. */
298 #cmakedefine HAVE_FILENO
300 /* Define to 1 if you have the _fileno() function. */
301 #cmakedefine HAVE__FILENO
303 /* Define to 1 if you have the sigaction() function. */
304 #cmakedefine HAVE_SIGACTION
306 /* Define to 1 if you have the rsqrt() function. */
307 #cmakedefine HAVE_RSQRT
309 /* Define to 1 if you have the rsqrtf() function. */
310 #cmakedefine HAVE_RSQRTF
312 /* Define to 1 if you have the sqrtf() function. */
313 #cmakedefine HAVE_SQRTF
315 /* Define to 1 if you have the <string.h> header file. */
316 #cmakedefine HAVE_STRING_H
318 /* Define to 1 if yo have the <math.h> header file. */
319 #cmakedefine HAVE_MATH_H
321 /* Define to 1 if yo have the <limits.h> header file. */
322 #cmakedefine HAVE_LIMITS_H
324 /* Define to 1 if yo have the <memory.h> header file. */
325 #cmakedefine HAVE_MEMORY_H
327 /* Define to 1 if yo have the <unistd.h> header file. */
328 #cmakedefine HAVE_UNISTD_H
330 /* Define to 1 if yo have the <direct.h> header file. */
331 #cmakedefine HAVE_DIRECT_H
333 /* Define to 1 if yo have the <pwd.h> header file. */
334 #cmakedefine HAVE_PWD_H
336 /* Define to 1 if yo have the <stdint.h> header file. */
337 #cmakedefine HAVE_STDINT_H
339 /* Define to 1 if yo have the <stdlib.h> header file. */
340 #cmakedefine HAVE_STDLIB_H
342 /* Define to 1 if yo have the <pthread.h> header file. */
343 #cmakedefine HAVE_PTHREAD_H
345 /* Define to 1 if yo have the <dirent.h> header file. */
346 #cmakedefine HAVE_DIRENT_H
348 /* Define to 1 if yo have the <inttypes.h> header file. */
349 #cmakedefine HAVE_INTTYPES_H
351 /* Define to 1 if yo have the <regex.h> header file. */
352 #cmakedefine HAVE_REGEX_H
354 /* Define to 1 if you have the <sys/types.h> header file. */
355 #cmakedefine HAVE_SYS_TYPES_H
357 /* Define to 1 if you have the <sys/stat.h> header file. */
358 #cmakedefine HAVE_SYS_STAT_H
360 /* Define to 1 if you have the <sys/time.h> header file. */
361 #cmakedefine HAVE_SYS_TIME_H
363 /* Define to 1 if you have the <rpc/rpc.h> header file. */
364 #cmakedefine HAVE_RPC_RPC_H
366 /* Define to 1 if you have the <rpc/xdr.h> header file. */
367 #cmakedefine HAVE_RPC_XDR_H
369 /* Define to 1 if you have the <x86intrin.h> header file */
370 #cmakedefine HAVE_X86INTRIN_H
372 /* Define to 1 if you have the <intrin.h> header file */
373 #cmakedefine HAVE_INTRIN_H
375 /* Define to 1 if you have the <sched.h> header */
376 #cmakedefine HAVE_SCHED_H
378 /* Define to 1 if you have the vprintf() function. */
379 #cmakedefine HAVE_VPRINTF
381 /* Define to 1 if you have the sysconf() function */
382 #cmakedefine HAVE_SYSCONF
384 /* Define to 1 if you have the sched_getaffinity() function */
385 #cmakedefine HAVE_SCHED_GETAFFINITY
387 /* Define to 1 if you have the sched_setaffinity() function */
388 #cmakedefine HAVE_SCHED_SETAFFINITY
390 /* Bytes in IEEE fp word are in big-endian order if set, little-endian if not.
391 Only relevant when FLOAT_FORMAT_IEEE754 is defined. */
392 #cmakedefine GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
394 /* The two words in a double precision variable are in b ig-endian order if
395 set, little-endian if not. Do NOT assume this is the same as the byte
396 order! Only relevant when FLOAT_FORMAT_IEEE754 is defined. */
397 #cmakedefine GMX_IEEE754_BIG_ENDIAN_WORD_ORDER
399 /* Define if SIGUSR1 is present */
400 #cmakedefine HAVE_SIGUSR1
402 /* The size of int, as computed by sizeof. */
403 #cmakedefine SIZEOF_INT @SIZEOF_INT@
405 /* The size of long int, as computed by sizeof. */
406 #cmakedefine SIZEOF_LONG_INT @SIZEOF_LONG_INT@
408 /* The size of long long int, as computed by sizeof. */
409 #cmakedefine SIZEOF_LONG_LONG_INT @SIZEOF_LONG_LONG_INT@
411 /* The size of off_t, as computed by sizeof. */
412 #cmakedefine SIZEOF_OFF_T @SIZEOF_OFF_T@
414 /* The size of void*, as computed by sizeof. */
415 #cmakedefine SIZEOF_VOIDP @SIZEOF_VOIDP@
417 /* Define to 1 to make fseeko visible on some hosts (e.g. glibc 2.2). */
418 #cmakedefine _LARGEFILE_SOURCE
420 /* Define for large files, on AIX-style hosts. */
421 #cmakedefine _LARGE_FILES
423 /* Some systems requires this to be set to 64 for large file support */
424 #cmakedefine _FILE_OFFSET_BITS @_FILE_OFFSET_BITS@
426 /* Gromacs shortcut define for fseeko & ftello being present with 64-bit support */
427 #cmakedefine GMX_LARGEFILES
429 /* Define to int if <sys/types.h> does not define. */
430 #cmakedefine gid_t int
432 /* Define to __inline__ or __inline if that is what the C compiler
433 calls it, or to nothing if inline is not supported under any name.
434 Please do NOT remove the gmx_inline keyword from here. The classical
435 C++ inline keyword is merely a recommendation to the compiler, and
436 many compilers support stronger alternatives (e.g. __forceinline)
437 that we might want to use. */
438 #define gmx_inline ${INLINE_KEYWORD}
440 #define inline ${INLINE_KEYWORD}
443 /* Define to __restrict__ or __restrict if that is what the C compiler
444 calls it, unless we are on C99 when it is simply called restrict.
445 Since restrict is a reserved key word in C99 we are not allowed to
446 redefine the word itself, so call this gmx_restrict to avoid having
447 to identify the language standard level. If it is not supported, it
448 is still defined to an empty string here. */
449 #define gmx_restrict ${RESTRICT_KEYWORD}
457 /* Define to long int if <sys/types.h> does not define. */
458 #cmakedefine off_t int
460 /* Define to unsigned int if <sys/types.h> does not define. */
461 #cmakedefine size_t int
463 /* Define to int if <sys/types.h> does not define. */
464 #cmakedefine uid_t int
466 /* Build special-purpose mdrun library */
467 #cmakedefine GMX_FAHCORE
470 #define FULLINDIRECT 1
471 #define USE_FAH_XDR 1
472 #include "swindirect.h"
475 /* Define if we have pipes */
476 #cmakedefine HAVE_PIPES
479 /* Catch stupid CMake problems on OS X */
481 # if ((defined(__LP64__) && __LP64__ && defined(SIZEOF_VOIDP) && SIZEOF_VOIDP<8) || ( (!defined(__LP64__) || __LP64__==0) && (defined(SIZEOF_VOIDP) && SIZEOF_VOIDP>4)))
482 # error "Inconsistency between current OS X architecture and the one used to generate original"
483 # error "CMake configuration. This is probably caused by starting CMake with the default value"
484 # error "for CMAKE_OSX_ARCHITECTURES (blank), and then changing it. In this case all the tests"
485 # error "will have been performed with the original (now incorrect) architecture."
486 # error "To fix this, set CMAKE_OSX_ARCHITECTURES on the _command_line_ before starting CMake,"
487 # error "or create a new such entry with your choice in the GUI _before_ hitting 'configure'."