File: CMakeLists.txt

package info (click to toggle)
rdkit 202503.6-2
  • links: PTS, VCS
  • area: main
  • in suites: sid
  • size: 222,024 kB
  • sloc: cpp: 411,111; python: 78,482; ansic: 26,181; java: 8,285; javascript: 4,404; sql: 2,393; yacc: 1,626; lex: 1,267; cs: 1,090; makefile: 580; xml: 229; fortran: 183; sh: 121
file content (317 lines) | stat: -rw-r--r-- 12,407 bytes parent folder | download
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
cmake_minimum_required(VERSION 3.18)

project (RDKit_PgSQL)

set(CMAKE_CXX_STANDARD 20)
set(CMAKE_CXX_STANDARD_REQUIRED ON)
set(CMAKE_C_STANDARD 99)
set(CMAKE_C_STANDARD_REQUIRED ON)

find_package(PostgreSQL REQUIRED)

if(APPLE)
  set (EXTENSION_PREFIX "")
  if(${PostgreSQL_VERSION_STRING} VERSION_GREATER_EQUAL 16.0)
    set (EXTENSION_SUFFIX ".dylib")
    set (EXTENSION_DEST_SUFFIX ".dylib")
  else()
    set (EXTENSION_SUFFIX ".so")
    set (EXTENSION_DEST_SUFFIX ".so")
  endif()
elseif(WIN32)
  set(REGEX_SEPARATOR "\\\\")
  if(MSVC)
    set (EXTENSION_PREFIX "")
    set (EXTENSION_SUFFIX "")
    set (EXTENSION_DEST_SUFFIX ".dll")
  else()
    set(REGEX_SEPARATOR "${REGEX_SEPARATOR}${REGEX_SEPARATOR}")
    set (EXTENSION_PREFIX "lib")
    set (EXTENSION_SUFFIX "")
    set (EXTENSION_DEST_SUFFIX ".dll")
  endif()
else()
  set (EXTENSION_PREFIX "lib")
  set (EXTENSION_SUFFIX "")
  set (EXTENSION_DEST_SUFFIX ".so")
endif()

if(RDK_OPTIMIZE_POPCNT)
  add_definitions(-DRDK_OPTIMIZE_POPCNT)
endif(RDK_OPTIMIZE_POPCNT)

set(EXTENSION rdkit)
include_directories(${Boost_INCLUDE_DIRS})
message("postgres: ${PostgreSQL_INCLUDE_DIRS}")
add_definitions(-DRDK_TOOLKIT_VERSION="${RDKit_RELEASENAME}")
include_directories(${RDKit_CodeDir})
include_directories(${PostgreSQL_INCLUDE_DIRS})
if(WIN32)
  include_directories(${PostgreSQL_TYPE_INCLUDE_DIR}/port/win32)
  if(MSVC)
    include_directories(${PostgreSQL_TYPE_INCLUDE_DIR}/port/win32_msvc)
  endif(MSVC)
endif(WIN32)
if(RDK_BUILD_AVALON_SUPPORT)
  include_directories(${CMAKE_SOURCE_DIR}/External)
  add_definitions(-DRDK_BUILD_AVALON_SUPPORT)
endif(RDK_BUILD_AVALON_SUPPORT)
if(RDK_BUILD_INCHI_SUPPORT)
  include_directories(${CMAKE_SOURCE_DIR}/External)
  add_definitions(-DRDK_BUILD_INCHI_SUPPORT)
endif(RDK_BUILD_INCHI_SUPPORT)
if(RDK_BUILD_MOLINTERCHANGE_SUPPORT)
  add_definitions(-DRDK_BUILD_MOLINTERCHANGE_SUPPORT)
endif(RDK_BUILD_MOLINTERCHANGE_SUPPORT)

add_definitions(-DRDKITVER="007600")
if(NOT DEFINED PostgreSQL_ROOT)
  if(DEFINED ENV{PostgreSQL_ROOT})
    set(PostgreSQL_ROOT "$ENV{PostgreSQL_ROOT}")
  endif(DEFINED ENV{PostgreSQL_ROOT})
endif(NOT DEFINED PostgreSQL_ROOT)
if(NOT DEFINED PostgreSQL_ROOT)
  set(PostgreSQL_ROOT "${PostgreSQL_LIBRARY_DIRS}/..")
endif(NOT DEFINED PostgreSQL_ROOT)
if(NOT DEFINED PostgreSQL_CONFIG_DIR)
  set(PostgreSQL_CONFIG_DIR "${PostgreSQL_ROOT}/bin")
endif(NOT DEFINED PostgreSQL_CONFIG_DIR)
if(NOT DEFINED PostgreSQL_CONFIG)
  set(PostgreSQL_CONFIG "${PostgreSQL_CONFIG_DIR}/pg_config")
endif(NOT DEFINED PostgreSQL_CONFIG)
macro (run_pg_config arg var)
  execute_process(COMMAND ${PostgreSQL_CONFIG} ${arg}
                  RESULT_VARIABLE pgsql_config_result
                  OUTPUT_VARIABLE ${var}
                  OUTPUT_STRIP_TRAILING_WHITESPACE)
  if(NOT ${pgsql_config_result} EQUAL 0 OR NOT ${var})
    message(FATAL_ERROR "${PostgreSQL_CONFIG} ${arg} failed")
  endif()
endmacro ()
run_pg_config (--bindir PG_BINDIR)
run_pg_config (--sharedir PG_SHAREDIR)
run_pg_config (--pkglibdir PG_PKGLIBDIR)
set(PG_PKGLIBDIR "${PG_PKGLIBDIR}/")
set(PG_EXTENSIONDIR "${PG_SHAREDIR}/extension")
if(WIN32)
  add_definitions(-DWIN32)
endif()
if(MSVC)
  add_definitions(-DBUILDING_MODULE -DNOMINMAX)
  if(NOT (MSVC_VERSION LESS 1700))
    add_definitions(-DHAVE_RINT)
  endif()
endif(MSVC)
if(APPLE)
  set(CMAKE_EXE_LINKER_FLAGS "-bundle -multiply_defined suppress"
              "-Wl,-dead_strip_dylibs -bundle_loader ${PG_BINDIR}/postgres")
  add_executable("${EXTENSION}${EXTENSION_SUFFIX}"
              adapter.cpp bfp_op.c cache.c guc.c low_gist.c mol_op.c
              rdkit_gist.c bfp_gist.c bfp_gin.c bitstring.c rdkit_io.c rxn_op.c sfp_op.c)
else(APPLE)
  link_directories(${PostgreSQL_LIBRARY_DIRS})
  link_directories(${RDKit_LibDir})
  add_library(${EXTENSION} SHARED
              adapter.cpp bfp_op.c cache.c guc.c low_gist.c mol_op.c
              rdkit_gist.c bfp_gist.c bfp_gin.c bitstring.c rdkit_io.c rxn_op.c sfp_op.c)
  target_link_libraries(${EXTENSION} ${PostgreSQL_LIBRARIES})
  if(WIN32)
    target_link_libraries(${EXTENSION} postgres)
  endif(WIN32)
endif(APPLE)
set(avalonRegress "")
set(inchiRegress "")
set(jsonRegress "")
set(pgRDKitLibSuffix "")
if(RDK_PGSQL_STATIC AND ((NOT MSVC) OR (MSVC AND RDK_INSTALL_DLLS_MSVC)))
  set(pgRDKitLibSuffix "_static")
endif()
set(pgRDKitLibList "")
if(RDK_BUILD_AVALON_SUPPORT)
  set(avalonRegress "avalon")
  set(pgRDKitLibList "${pgRDKitLibList}AvalonLib;avalon_clib;")
endif(RDK_BUILD_AVALON_SUPPORT)
if(RDK_BUILD_INCHI_SUPPORT)
  if(NOT DEFINED INCHI_LIBRARIES)
    set(CMAKE_MODULE_PATH
        ${CMAKE_MODULE_PATH} "${CMAKE_CURRENT_SOURCE_DIR}/../../cmake/Modules/")
    if(NOT DEFINED RDKit_RELEASENAME)
      include(RDKitUtils)
    endif(NOT DEFINED RDKit_RELEASENAME)
    find_package(Inchi)
  endif(NOT DEFINED INCHI_LIBRARIES)
  set(inchiRegress "inchi")
  set(pgRDKitLibList "${pgRDKitLibList}RDInchiLib;${INCHI_LIBRARIES};")
endif(RDK_BUILD_INCHI_SUPPORT)
if(RDK_BUILD_MOLINTERCHANGE_SUPPORT)
  set(jsonRegress "json")
  set(pgRDKitLibList "${pgRDKitLibList}MolInterchange;")
endif(RDK_BUILD_MOLINTERCHANGE_SUPPORT)
set(pgRDKitLibList "${pgRDKitLibList}"
    "GeneralizedSubstruct;MolEnumerator;TautomerQuery;MolDraw2D;MolTransforms;MolHash;FMCS;ChemReactions;ChemTransforms;"
    "FileParsers;SmilesParse;Fingerprints;Subgraphs;Descriptors;"
    "PartialCharges;SubstructMatch;GraphMol;EigenSolvers;DataStructs;Depictor;"
    "RDGeometryLib;RDGeneral")
if(RDK_USE_URF)
  set(pgRDKitLibList "${pgRDKitLibList};${RDK_URF_LIBS}")
endif(RDK_USE_URF)
set (pgRDKitLibs "")
foreach(pgRDKitLib ${pgRDKitLibList})
  if (NOT pgRDKitLibs STREQUAL "")
    set(pgRDKitLibs "${pgRDKitLibs};")
  endif()
  set(pgRDKitLibs "${pgRDKitLibs}${pgRDKitLib}${pgRDKitLibSuffix}")
endforeach()
target_link_libraries(${EXTENSION}${EXTENSION_SUFFIX} ${pgRDKitLibs} rdkit_base)
if(RDK_BUILD_THREADSAFE_SSS)
  target_link_libraries(${EXTENSION}${EXTENSION_SUFFIX} ${RDKit_THREAD_LIBS})
endif(RDK_BUILD_THREADSAFE_SSS)

if(MSVC)
  set(PGREGRESS_BINARY "${PG_BINDIR}/pg_regress")
  string(REGEX REPLACE "/" ${REGEX_SEPARATOR} PGREGRESS_BINARY ${PGREGRESS_BINARY})
  string(REGEX REPLACE "/" ${REGEX_SEPARATOR} PG_EXTENSIONDIR ${PG_EXTENSIONDIR})
else()
  run_pg_config (--pgxs PG_MAKEFILE)
  get_filename_component(PG_MAKEFILESDIR ${PG_MAKEFILE} PATH)
  set(PGREGRESS_BINARY "${PG_MAKEFILESDIR}/../test/regress/pg_regress")
endif()
if(WIN32)
  set(PGREGRESS_BINARY "${PGREGRESS_BINARY}.exe")
endif()
if(NOT EXISTS ${PGREGRESS_BINARY})
  message(FATAL_ERROR "${PGREGRESS_BINARY} does not exist")
endif()

macro (run_pgregress arg var)
  execute_process(COMMAND ${PGREGRESS_BINARY} ${arg}
                  OUTPUT_VARIABLE ${var}
                  ERROR_VARIABLE ${var}
                  OUTPUT_STRIP_TRAILING_WHITESPACE
                  ERROR_STRIP_TRAILING_WHITESPACE)
endmacro ()
set(PGREGRESS_BINDIR_SWITCH "")
foreach(opt "bindir" "psqldir")
  run_pgregress("--${opt}" err)
  if (${err} MATCHES "option requires an argument")
    set(PGREGRESS_BINDIR_SWITCH ${opt})
    break()
  endif()
endforeach()
if (NOT ${PGREGRESS_BINDIR_SWITCH} STREQUAL "")
  set(PGREGRESS_BINDIR_SWITCH "--${PGREGRESS_BINDIR_SWITCH}=\"${PG_BINDIR}\"")
endif()

set(testPgSQLName "${CMAKE_CURRENT_BINARY_DIR}/pgsql_regress")
set(installPgSQLName "${CMAKE_CURRENT_BINARY_DIR}/pgsql_install")
set(PG_CURRENT_SOURCE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/")
set(PG_CURRENT_BINARY_DIR "${CMAKE_CURRENT_BINARY_DIR}/")
set(PG_RDKIT_LIB_SRC "${EXTENSION_PREFIX}${EXTENSION}${EXTENSION_DEST_SUFFIX}")
set(PG_RDKIT_LIB_DEST "${EXTENSION}${EXTENSION_DEST_SUFFIX}")
if(MSVC)
  set(testPgSQLCommand "")
  set(testPgSQLName "${testPgSQLName}.bat")
  set(installPgSQLName "${installPgSQLName}.bat")
  set(installPgSQLCopyCommand "copy /Y")
  set(installPgSQLSeparator "\\")
  set(BAT_QUOTE "\"")
  set(SH_QUOTE "")
  set(PG_CPACK_STAGING_DIR "")
  set(installPgSQLBody "")
  string(REGEX REPLACE "/" ${REGEX_SEPARATOR} PG_CURRENT_SOURCE_DIR ${PG_CURRENT_SOURCE_DIR})
  string(REGEX REPLACE "/" ${REGEX_SEPARATOR} PG_CURRENT_BINARY_DIR ${PG_CURRENT_BINARY_DIR})
  string(REGEX REPLACE "/" ${REGEX_SEPARATOR} PG_PKGLIBDIR ${PG_PKGLIBDIR})
  string(REGEX REPLACE "/" ${REGEX_SEPARATOR}${REGEX_SEPARATOR} installPgSQLNameBS ${installPgSQLName})
else()
  set(testPgSQLCommand "sh")
  set(testPgSQLName "${testPgSQLName}.sh")
  set(installPgSQLName "${installPgSQLName}.sh")
  set(installPgSQLCopyCommand "cp")
  set(installPgSQLSeparator "/")
  set(BAT_QUOTE "")
  set(SH_QUOTE "\"")
  set(PG_CPACK_STAGING_DIR "\$DESTDIR")
  set(installPgSQLBody
    "set -x\n"
    "test -n \"${PG_CPACK_STAGING_DIR}\" && \\\n"
    "  mkdir -p \"${PG_CPACK_STAGING_DIR}${PG_EXTENSIONDIR}\" && \\\n"
    "  mkdir -p \"${PG_CPACK_STAGING_DIR}${PG_PKGLIBDIR}\"\n"
  )
endif()
set(testPgSQLBody "cd \"${PG_CURRENT_BINARY_DIR}\"\n"
    "\"${PGREGRESS_BINARY}\" --inputdir=sql "
    "${PGREGRESS_BINDIR_SWITCH} rdkit-91 "
    "props btree molgist bfpgist-91 sfpgist slfpgist fps reaction fmcs query xqm"
    " ${avalonRegress} ${inchiRegress} ${jsonRegress}\n")
file(STRINGS ${PG_CURRENT_SOURCE_DIR}${EXTENSION}.control
    PG_EXTVERSION LIMIT_COUNT 1 REGEX default_version)
string(REPLACE " " ";" tokList ${PG_EXTVERSION})
list(GET tokList -1 PG_EXTVERSION)
string(REGEX REPLACE "'" "" PG_EXTVERSION ${PG_EXTVERSION})
if(MSVC)
  if(${CMAKE_GENERATOR} STREQUAL "NMake Makefiles")
    set(PG_RDKIT_LIB_SRC "${PG_RDKIT_LIB_SRC}")
  else(${CMAKE_GENERATOR} STREQUAL "NMake Makefiles")
    set(PG_RDKIT_LIB_SRC "${CMAKE_BUILD_TYPE}\\${PG_RDKIT_LIB_SRC}")
  endif(${CMAKE_GENERATOR} STREQUAL "NMake Makefiles")
endif(MSVC)

if(RDK_PGSQL_MOL_GIST_SORTSUPPORT AND ${PostgreSQL_VERSION_STRING} VERSION_GREATER_EQUAL 14.0)
  set(RDKIT_PG_MOL_GIST_SORTSUPPORT "FUNCTION    11   gmol_sortsupport (internal),")
else()
  set(RDKIT_PG_MOL_GIST_SORTSUPPORT "")
endif()

if(RDK_PGSQL_QMOL_GIST_SORTSUPPORT AND ${PostgreSQL_VERSION_STRING} VERSION_GREATER_EQUAL 14.0)
  set(RDKIT_PG_QMOL_GIST_SORTSUPPORT "FUNCTION    11   gmol_sortsupport (internal),")
else()
  set(RDKIT_PG_QMOL_GIST_SORTSUPPORT "")
endif()

if(RDK_PGSQL_BFP_GIST_SORTSUPPORT AND ${PostgreSQL_VERSION_STRING} VERSION_GREATER_EQUAL 14.0)
  set(RDKIT_PG_BFP_GIST_SORTSUPPORT "FUNCTION    11   gbfp_sortsupport (internal),")
else()
  set(RDKIT_PG_BFP_GIST_SORTSUPPORT "")
endif()

if (${PostgreSQL_VERSION_STRING} VERSION_GREATER_EQUAL 17.0)
  set(RDKIT_PG_ALTER_OPERATOR_ATEQ_MOL "ALTER OPERATOR @= (mol, mol) SET (
    COMMUTATOR = '@=',
    NEGATOR = '@<>'
);")
  set(RDKIT_PG_ALTER_OPERATOR_ATEQ_REACTION "ALTER OPERATOR @= (reaction, reaction) SET (
    COMMUTATOR = '@=',
    NEGATOR = '@<>'
);")
endif()

configure_file("${PG_CURRENT_SOURCE_DIR}${EXTENSION}.sql.in"
               "${PG_CURRENT_BINARY_DIR}${EXTENSION}--${PG_EXTVERSION}.sql")
file(GLOB files "update_sql/*.in")
foreach(file ${files})
  string(REPLACE ".in" "" output_name ${file})
  if(MSVC)
    string(REGEX REPLACE "/" ${REGEX_SEPARATOR} output_name ${output_name})
  endif()
  string(REPLACE "${PG_CURRENT_SOURCE_DIR}" "${PG_CURRENT_BINARY_DIR}" output_name ${output_name})
  configure_file(${file} ${output_name})
endforeach()
set(installPgSQLBody "${installPgSQLBody}"
  "${installPgSQLCopyCommand} \"${PG_CURRENT_BINARY_DIR}${EXTENSION}--${PG_EXTVERSION}.sql\" \"${PG_CPACK_STAGING_DIR}${PG_EXTENSIONDIR}\"\n"
  "${installPgSQLCopyCommand} \"${PG_CURRENT_SOURCE_DIR}${EXTENSION}.control\" \"${PG_CPACK_STAGING_DIR}${PG_EXTENSIONDIR}\"\n"
  "${installPgSQLCopyCommand} \"${PG_CURRENT_BINARY_DIR}update_sql${installPgSQLSeparator}${SH_QUOTE}*.sql${BAT_QUOTE} \"${PG_CPACK_STAGING_DIR}${PG_EXTENSIONDIR}\"\n"
  "${installPgSQLCopyCommand} \"${PG_CURRENT_BINARY_DIR}${PG_RDKIT_LIB_SRC}\" \"${PG_CPACK_STAGING_DIR}${PG_PKGLIBDIR}${PG_RDKIT_LIB_DEST}\"\n"
)
file(WRITE ${testPgSQLName} ${testPgSQLBody})
file(WRITE ${installPgSQLName} ${installPgSQLBody})
foreach(testDir sql data expected)
  add_custom_command(TARGET ${EXTENSION}${EXTENSION_SUFFIX} PRE_BUILD
      COMMAND "${CMAKE_COMMAND}" -E copy_directory
      "${PG_CURRENT_SOURCE_DIR}${testDir}" "${PG_CURRENT_BINARY_DIR}${testDir}"
      POST_BUILD)
endforeach()
configure_file(
  "${CMAKE_CURRENT_SOURCE_DIR}/InstallPgSql.cmake.in"
  "${CMAKE_CURRENT_BINARY_DIR}/InstallPgSql.cmake" @ONLY)
install(SCRIPT "${CMAKE_CURRENT_BINARY_DIR}/InstallPgSql.cmake" COMPONENT pgsql)
#add_test(testPgSQL ${testPgSQLCommand} ${testPgSQLName})