hdiff output

r32633/CMakeLists.txt 2017-05-30 12:30:14.225826896 +0100 r32632/CMakeLists.txt 2017-05-30 12:30:14.473830173 +0100
180: 180: 
181: # Make an optim library181: # Make an optim library
182: add_library(optimlib ${OPTIM_LIB_SOURCES})182: add_library(optimlib ${OPTIM_LIB_SOURCES})
183: set_module_dir(optimlib)183: set_module_dir(optimlib)
184: set_module_depends(optimlib extralib)184: set_module_depends(optimlib extralib)
185: set_target_properties(optimlib PROPERTIES LINKER_LANGUAGE "Fortran") 185: set_target_properties(optimlib PROPERTIES LINKER_LANGUAGE "Fortran") 
186: 186: 
187: add_subdirectory(Bowman)187: add_subdirectory(Bowman)
188: include_directories(libmbpol)188: include_directories(libmbpol)
189: add_subdirectory(libmbpol)189: add_subdirectory(libmbpol)
190: set_module_depends(optimlib libmbpol)190: target_link_libraries(optimlib libmbpol)
191: # target_link_libraries(optimlib libmbpol) 
192: 191: 
193: # Link CHOLMOD192: # Link CHOLMOD
194: #add_subdirectory(${SVN_ROOT}/SuiteSparse SuiteSparse)193: #add_subdirectory(${SVN_ROOT}/SuiteSparse SuiteSparse)
195: #target_link_libraries(optimlib cholmod)194: #target_link_libraries(optimlib cholmod)
196: #include_directories(${SVN_ROOT}/SuiteSparse/SuiteSparse/CHOLMOD/Include)195: #include_directories(${SVN_ROOT}/SuiteSparse/SuiteSparse/CHOLMOD/Include)
197: #include_directories(${SVN_ROOT}/SuiteSparse/SuiteSparse/SuiteSparse_config)196: #include_directories(${SVN_ROOT}/SuiteSparse/SuiteSparse/SuiteSparse_config)
198: #add_definitions(-D__SPARSE)197: #add_definitions(-D__SPARSE)
199: 198: 
200: add_definitions(-D_SVN_ROOT_='${SVN_ROOT}')199: add_definitions(-D_SVN_ROOT_='${SVN_ROOT}')
201: 200: 
205: ##########################204: ##########################
206: 205: 
207: # standard OPTIM206: # standard OPTIM
208: add_executable(OPTIM getparams.f)207: add_executable(OPTIM getparams.f)
209: set_target_properties(OPTIM PROPERTIES LINKER_LANGUAGE "Fortran")208: set_target_properties(OPTIM PROPERTIES LINKER_LANGUAGE "Fortran")
210: set_module_depends(OPTIM optimlib209: set_module_depends(OPTIM optimlib
211:                          extralib )210:                          extralib )
212: target_link_libraries(OPTIM optimlib211: target_link_libraries(OPTIM optimlib
213:                             extralib212:                             extralib
214:                             ${MYLAPACK_LIBS}213:                             ${MYLAPACK_LIBS}
215:                             ${BOWMAN_LIBS} 214:                             ${BOWMAN_LIBS} )
216:                             libmbpol) 
217: # AMHOPTIM215: # AMHOPTIM
218: option(WITH_AMH "Enable AMHOPTIM compilation" OFF)216: option(WITH_AMH "Enable AMHOPTIM compilation" OFF)
219: if(WITH_AMH)217: if(WITH_AMH)
220:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})218:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})
221: # AMH has issues with the e_write subroutine. The amh_interfaces_mod has the interface for e_write, but219: # AMH has issues with the e_write subroutine. The amh_interfaces_mod has the interface for e_write, but
222: # does not define it and so causes problems in linking. 220: # does not define it and so causes problems in linking. 
223: # At the moment, I just link in the dummy module instead.221: # At the moment, I just link in the dummy module instead.
224: #  list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_AMH})222: #  list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_AMH})
225:   add_subdirectory(${OPTIM_SOURCE_DIR}/AMH)223:   add_subdirectory(${OPTIM_SOURCE_DIR}/AMH)
226:   add_executable(AMHOPTIM ${EXTRA_SOURCES})224:   add_executable(AMHOPTIM ${EXTRA_SOURCES})
227:   set_module_dir(AMHOPTIM)225:   set_module_dir(AMHOPTIM)
228:   set_module_depends(AMHOPTIM optimlib libmbpol)226:   set_module_depends(AMHOPTIM optimlib)
229:   set_module_dir(amh)227:   set_module_dir(amh)
230:   set_module_depends(amh optimlib228:   set_module_depends(amh optimlib
231:                          extralib )229:                          extralib )
232:   set_target_properties(AMHOPTIM PROPERTIES LINKER_LANGUAGE "Fortran")230:   set_target_properties(AMHOPTIM PROPERTIES LINKER_LANGUAGE "Fortran")
233:   set_target_properties(AMHOPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")231:   set_target_properties(AMHOPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")
234:   target_link_libraries(AMHOPTIM optimlib 232:   target_link_libraries(AMHOPTIM optimlib 
235:                                  amh233:                                  amh
236:                                  ${MYLAPACK_LIBS}234:                                  ${MYLAPACK_LIBS}
237:                                  ${BOWMAN_LIBS} 235:                                  ${BOWMAN_LIBS} )
238:                                  libmbpol) 
239: endif(WITH_AMH)236: endif(WITH_AMH)
240: 237: 
241: # A9OPTIM  238: # A9OPTIM  
242: option(WITH_AMBER9 "Enable Amber OPTIM with AMBER9 compilation" OFF)239: option(WITH_AMBER9 "Enable Amber OPTIM with AMBER9 compilation" OFF)
243: if(WITH_AMBER9)240: if(WITH_AMBER9)
244:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})241:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})
245:   list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_AMBER9})242:   list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_AMBER9})
246:   find_package(NAB)243:   find_package(NAB)
247:   add_subdirectory(AMBER) # temporary folder to copy files from sander;  244:   add_subdirectory(AMBER) # temporary folder to copy files from sander;  
248:   add_executable(A9OPTIM getparams.f245:   add_executable(A9OPTIM getparams.f
250:   set_module_dir(A9OPTIM)247:   set_module_dir(A9OPTIM)
251:   set_module_depends(A9OPTIM optimlib)248:   set_module_depends(A9OPTIM optimlib)
252:   set_module_dir(AMBER_LIB)249:   set_module_dir(AMBER_LIB)
253:   set_module_depends(AMBER_LIB optimlib)250:   set_module_depends(AMBER_LIB optimlib)
254:   set_target_properties(A9OPTIM PROPERTIES LINKER_LANGUAGE "Fortran")251:   set_target_properties(A9OPTIM PROPERTIES LINKER_LANGUAGE "Fortran")
255:   set_target_properties(A9OPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA;__SPARSE")252:   set_target_properties(A9OPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA;__SPARSE")
256:   target_link_libraries(A9OPTIM optimlib253:   target_link_libraries(A9OPTIM optimlib
257:                                 AMBER_LIB254:                                 AMBER_LIB
258:                                 NAB_LIB255:                                 NAB_LIB
259:                                 ${MYLAPACK_LIBS}256:                                 ${MYLAPACK_LIBS}
260:                                 ${BOWMAN_LIBS} 257:                                 ${BOWMAN_LIBS} )
261:                                 libmbpol) 
262: endif(WITH_AMBER9)258: endif(WITH_AMBER9)
263: 259: 
264: # For A12OPTIM or CUDAOPTIM, we need to build and add the AMBER 12 interface.260: # For A12OPTIM or CUDAOPTIM, we need to build and add the AMBER 12 interface.
265: # We also need to install networkx, for the chirality and cis/trans scripts.261: # We also need to install networkx, for the chirality and cis/trans scripts.
266: if(WITH_AMBER12 OR WITH_CUDA)262: if(WITH_AMBER12 OR WITH_CUDA)
267:   add_subdirectory(${SVN_ROOT}/AMBER12 AMBER12_interface)263:   add_subdirectory(${SVN_ROOT}/AMBER12 AMBER12_interface)
268: #  find_program(PYTHON "python")264: #  find_program(PYTHON "python")
269: #  if (PYTHON)265: #  if (PYTHON)
270: #    add_custom_command(TARGET optimlib266: #    add_custom_command(TARGET optimlib
271: #                       POST_BUILD267: #                       POST_BUILD
284:   add_executable(A12OPTIM getparams.f280:   add_executable(A12OPTIM getparams.f
285:                           ${EXTRA_SOURCES})281:                           ${EXTRA_SOURCES})
286:   set_module_dir(A12OPTIM)282:   set_module_dir(A12OPTIM)
287:   set_module_depends(A12OPTIM optimlib283:   set_module_depends(A12OPTIM optimlib
288:                               amber12_base )284:                               amber12_base )
289:   set_target_properties(A12OPTIM PROPERTIES LINKER_LANGUAGE "Fortran") 285:   set_target_properties(A12OPTIM PROPERTIES LINKER_LANGUAGE "Fortran") 
290:   set_target_properties(A12OPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_CUDA") 286:   set_target_properties(A12OPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_CUDA") 
291:   target_link_libraries(A12OPTIM optimlib287:   target_link_libraries(A12OPTIM optimlib
292:                                  amber12_base288:                                  amber12_base
293:                                  ${MYLAPACK_LIBS}289:                                  ${MYLAPACK_LIBS}
294:                                  ${BOWMAN_LIBS} 290:                                  ${BOWMAN_LIBS} )
295:                                  libmbpol) 
296: endif(WITH_AMBER12 AND NOT WITH_CUDA)291: endif(WITH_AMBER12 AND NOT WITH_CUDA)
297: 292: 
298: # CUDAOPTIM293: # CUDAOPTIM
299: option(WITH_CUDA "Enable CUDAOPTIM compilation" OFF)294: option(WITH_CUDA "Enable CUDAOPTIM compilation" OFF)
300: if(WITH_CUDA)295: if(WITH_CUDA)
301:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES} modcudabfgsts.f90 modcudalbfgs.f90)296:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES} modcudabfgsts.f90 modcudalbfgs.f90)
302:   list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_CUDA})297:   list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_CUDA})
303:   add_subdirectory(${SVN_ROOT}/CUDA CUDAinterface)298:   add_subdirectory(${SVN_ROOT}/CUDA CUDAinterface)
304:   add_executable(CUDAOPTIM getparams.f ${EXTRA_SOURCES})299:   add_executable(CUDAOPTIM getparams.f ${EXTRA_SOURCES})
305:   set_module_dir(CUDAOPTIM)300:   set_module_dir(CUDAOPTIM)
306:   set_module_depends(CUDAOPTIM optimlib amber12_base)301:   set_module_depends(CUDAOPTIM optimlib amber12_base)
307:   set_target_properties(CUDAOPTIM PROPERTIES LINKER_LANGUAGE "Fortran")302:   set_target_properties(CUDAOPTIM PROPERTIES LINKER_LANGUAGE "Fortran")
308:   set_target_properties(CUDAOPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};CUDA")303:   set_target_properties(CUDAOPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};CUDA")
309:   target_link_libraries(CUDAOPTIM optimlib CUDAinterface amber12_base ${MYLAPACK_LIBS} ${BOWMAN_LIBS} libmbpol)304:   target_link_libraries(CUDAOPTIM optimlib CUDAinterface amber12_base ${MYLAPACK_LIBS} ${BOWMAN_LIBS})
310: endif(WITH_CUDA)305: endif(WITH_CUDA)
311: 306: 
312: #SPIN307: #SPIN
313: option(WITH_SPIN "Enable SPINOPTIM compilation" OFF)308: option(WITH_SPIN "Enable SPINOPTIM compilation" OFF)
314: if(WITH_SPIN)309: if(WITH_SPIN)
315:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})310:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})
316:   list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_USERPOT})311:   list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_USERPOT})
317:   add_subdirectory(SPINinterface)312:   add_subdirectory(SPINinterface)
318:   add_executable(SPINOPTIM getparams.f313:   add_executable(SPINOPTIM getparams.f
319:                            ${EXTRA_SOURCES})314:                            ${EXTRA_SOURCES})
320:   set_module_dir(SPINOPTIM)315:   set_module_dir(SPINOPTIM)
321:   set_module_depends(SPINOPTIM optimlib)316:   set_module_depends(SPINOPTIM optimlib)
322:   set_target_properties(SPINOPTIM PROPERTIES LINKER_LANGUAGE "Fortran")317:   set_target_properties(SPINOPTIM PROPERTIES LINKER_LANGUAGE "Fortran")
323:   set_target_properties(SPINOPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")318:   set_target_properties(SPINOPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")
324:   target_link_libraries(SPINOPTIM optimlib319:   target_link_libraries(SPINOPTIM optimlib
325:                                   SPIN320:                                   SPIN
326:                                   ${MYLAPACK_LIBS}321:                                   ${MYLAPACK_LIBS}
327:                                   ${BOWMAN_LIBS} 322:                                   ${BOWMAN_LIBS} )
328:                                   libmbpol) 
329: endif(WITH_SPIN)323: endif(WITH_SPIN)
330: 324: 
331: #OPEP325: #OPEP
332: option(WITH_OPEP "Enable OPEPOPTIM compilation" OFF)326: option(WITH_OPEP "Enable OPEPOPTIM compilation" OFF)
333: if(WITH_OPEP)327: if(WITH_OPEP)
334:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})328:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})
335:   add_subdirectory(OPEPinterface)329:   add_subdirectory(OPEPinterface)
336:   add_executable(OPEPOPTIM getparams.f330:   add_executable(OPEPOPTIM getparams.f
337:                            ${EXTRA_SOURCES} )331:                            ${EXTRA_SOURCES} )
338:   set_module_dir(OPEPOPTIM)332:   set_module_dir(OPEPOPTIM)
339:   set_module_depends(OPEPOPTIM optimlib)333:   set_module_depends(OPEPOPTIM optimlib)
340:   set_module_dir(OPEP)334:   set_module_dir(OPEP)
341:   set_module_depends(OPEP optimlib)335:   set_module_depends(OPEP optimlib)
342:   set_target_properties(OPEPOPTIM PROPERTIES LINKER_LANGUAGE "Fortran")336:   set_target_properties(OPEPOPTIM PROPERTIES LINKER_LANGUAGE "Fortran")
343:   set_target_properties(OPEPOPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA;__OPEP")337:   set_target_properties(OPEPOPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA;__OPEP")
344:   target_link_libraries(OPEPOPTIM optimlib338:   target_link_libraries(OPEPOPTIM optimlib
345:                                   OPEP339:                                   OPEP
346:                                   ${MYLAPACK_LIBS}340:                                   ${MYLAPACK_LIBS}
347:                                   ${BOWMAN_LIBS} 341:                                   ${BOWMAN_LIBS} )
348:                                   libmbpol) 
349: endif(WITH_OPEP)342: endif(WITH_OPEP)
350: 343: 
351: option(WITH_PLUGIN "Enable shared library plugin support" OFF)344: option(WITH_PLUGIN "Enable shared library plugin support" OFF)
352: if(WITH_PLUGIN)345: if(WITH_PLUGIN)
353:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})346:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})
354:   list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_USERPOT})347:   list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_USERPOT})
355:   SET(CMAKE_SHARED_LIBRARY_LINK_C_FLAGS "")348:   SET(CMAKE_SHARED_LIBRARY_LINK_C_FLAGS "")
356:   SET(CMAKE_SHARED_LIBRARY_LINK_Fortran_FLAGS "")349:   SET(CMAKE_SHARED_LIBRARY_LINK_Fortran_FLAGS "")
357:   add_subdirectory(pluginloader)350:   add_subdirectory(pluginloader)
358:   add_executable(PLOPTIM getparams.f351:   add_executable(PLOPTIM getparams.f
359:                            ${EXTRA_SOURCES} )352:                            ${EXTRA_SOURCES} )
360:   set_module_dir(PLOPTIM)353:   set_module_dir(PLOPTIM)
361:   set_module_depends(PLOPTIM optimlib)354:   set_module_depends(PLOPTIM optimlib)
362:   set_target_properties(PLOPTIM PROPERTIES LINKER_LANGUAGE "Fortran")355:   set_target_properties(PLOPTIM PROPERTIES LINKER_LANGUAGE "Fortran")
363:   set_target_properties(PLOPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")356:   set_target_properties(PLOPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")
364:   target_link_libraries(PLOPTIM optimlib357:   target_link_libraries(PLOPTIM optimlib
365:                                 pluginloader358:                                 pluginloader
366:                                 ${MYLAPACK_LIBS}359:                                 ${MYLAPACK_LIBS}
367:                                 ${BOWMAN_LIBS} 360:                                 ${BOWMAN_LIBS} )
368:                                 libmbpol) 
369: endif(WITH_PLUGIN)361: endif(WITH_PLUGIN)
370: 362: 
371: option(WITH_CPPNEB "Build with new C++ nudged elastic band support" OFF)363: option(WITH_CPPNEB "Build with new C++ nudged elastic band support" OFF)
372: if(WITH_CPPNEB)364: if(WITH_CPPNEB)
373: #  SET(CMAKE_CXX_FLAGS -std=c++0x)365: #  SET(CMAKE_CXX_FLAGS -std=c++0x)
374:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})366:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})
375:   list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_CPPNEB})367:   list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_CPPNEB})
376:   add_subdirectory(cppneb)368:   add_subdirectory(cppneb)
377:   add_dependencies(cppneb optimlib)369:   add_dependencies(cppneb optimlib)
378:   target_link_libraries(optimlib cppneb)370:   target_link_libraries(optimlib cppneb)
379:   set_module_dir(cppneb)371:   set_module_dir(cppneb)
380:   set_module_depends(cppneb optimlib)372:   set_module_depends(cppneb optimlib)
381:   add_executable(OPTIM_CPPNEB getparams.f373:   add_executable(OPTIM_CPPNEB getparams.f
382:                               ${EXTRA_SOURCES} )374:                               ${EXTRA_SOURCES} )
383:   set_target_properties(OPTIM_CPPNEB PROPERTIES LINKER_LANGUAGE "Fortran")375:   set_target_properties(OPTIM_CPPNEB PROPERTIES LINKER_LANGUAGE "Fortran")
384:   set_target_properties(OPTIM_CPPNEB PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")376:   set_target_properties(OPTIM_CPPNEB PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")
385:   target_link_libraries(OPTIM_CPPNEB optimlib ${MYLAPACK_LIBS} ${BOWMAN_LIBS} libmbpol)377:   target_link_libraries(OPTIM_CPPNEB optimlib ${MYLAPACK_LIBS} ${BOWMAN_LIBS})
386: endif(WITH_CPPNEB)378: endif(WITH_CPPNEB)
387: 379: 
388: option(WITH_CHARMM35 "Enable C35OPTIM compilation" OFF)380: option(WITH_CHARMM35 "Enable C35OPTIM compilation" OFF)
389: if(WITH_CHARMM35)381: if(WITH_CHARMM35)
390:   if(WITH_CHARMM36)382:   if(WITH_CHARMM36)
391:     message( FATAL_ERROR "cannot build CHARMM35 and CHARMM36 at the same time" )383:     message( FATAL_ERROR "cannot build CHARMM35 and CHARMM36 at the same time" )
392:   endif(WITH_CHARMM36)384:   endif(WITH_CHARMM36)
393:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})385:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})
394:   list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_CHARMM})386:   list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_CHARMM})
395:   add_subdirectory(${OPTIM_SOURCE_DIR}/CHARMMinterface)387:   add_subdirectory(${OPTIM_SOURCE_DIR}/CHARMMinterface)
404:   set_target_properties(C35OPTIM PROPERTIES LINKER_LANGUAGE "Fortran")396:   set_target_properties(C35OPTIM PROPERTIES LINKER_LANGUAGE "Fortran")
405:   set_target_properties(C35OPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")397:   set_target_properties(C35OPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")
406:   # add the CHARMM library as a dependency398:   # add the CHARMM library as a dependency
407:   add_dependencies(C35OPTIM CHARMM_WAS_BUILT)399:   add_dependencies(C35OPTIM CHARMM_WAS_BUILT)
408:   # Link in the CHARMM libraries and the CHARMM35 OPTIM interface400:   # Link in the CHARMM libraries and the CHARMM35 OPTIM interface
409:   target_link_libraries(C35OPTIM optimlib401:   target_link_libraries(C35OPTIM optimlib
410:                                  mylapack402:                                  mylapack
411:                                  myblascharmm403:                                  myblascharmm
412:                                  charmm35_interface_lib404:                                  charmm35_interface_lib
413:                                  ${CHARMM_LIBS} 405:                                  ${CHARMM_LIBS} 
414:                                  ${BOWMAN_LIBS} 406:                                  ${BOWMAN_LIBS} )
415:                                  libmbpol) 
416: endif(WITH_CHARMM35)407: endif(WITH_CHARMM35)
417: 408: 
418: # C36OPTIM409: # C36OPTIM
419: option(WITH_CHARMM36 "Enable C36OPTIM compilation" OFF)410: option(WITH_CHARMM36 "Enable C36OPTIM compilation" OFF)
420: if(WITH_CHARMM36)411: if(WITH_CHARMM36)
421:   if(WITH_CHARMM35)412:   if(WITH_CHARMM35)
422:     message( FATAL_ERROR "cannot build CHARMM35 and CHARMM36 at the same time" )413:     message( FATAL_ERROR "cannot build CHARMM35 and CHARMM36 at the same time" )
423:   endif(WITH_CHARMM35)414:   endif(WITH_CHARMM35)
424:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})415:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})
425:   LIST(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_CHARMM})416:   LIST(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_CHARMM})
431:   set_module_dir(C36OPTIM)422:   set_module_dir(C36OPTIM)
432:   set_module_depends(C36OPTIM optimlib)423:   set_module_depends(C36OPTIM optimlib)
433:   set_module_dir(charmm36_interface_lib)424:   set_module_dir(charmm36_interface_lib)
434:   set_module_depends(charmm36_interface_lib optimlib)425:   set_module_depends(charmm36_interface_lib optimlib)
435:   add_dependencies(C36OPTIM CHARMM_WAS_BUILT)426:   add_dependencies(C36OPTIM CHARMM_WAS_BUILT)
436:   target_link_libraries(C36OPTIM optimlib427:   target_link_libraries(C36OPTIM optimlib
437:                                  mylapack428:                                  mylapack
438:                                  myblascharmm429:                                  myblascharmm
439:                                  charmm36_interface_lib430:                                  charmm36_interface_lib
440:                                  ${CHARMM_LIBS}431:                                  ${CHARMM_LIBS}
441:                                  ${BOWMAN_LIBS} 432:                                  ${BOWMAN_LIBS} )
442:                                  libmbpol) 
443: endif(WITH_CHARMM36)433: endif(WITH_CHARMM36)
444: 434: 
445: option(WITH_DLF "Enable DLFOPTIM compilation" OFF)435: option(WITH_DLF "Enable DLFOPTIM compilation" OFF)
446: if(WITH_DLF)436: if(WITH_DLF)
447:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})437:   SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})
448:   list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_DLF})438:   list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_DLF})
449:   add_subdirectory(DLFWrapper)439:   add_subdirectory(DLFWrapper)
450:   add_executable(DLFOPTIM getparams.f440:   add_executable(DLFOPTIM getparams.f
451:                           ${EXTRA_SOURCES} )441:                           ${EXTRA_SOURCES} )
452:   set_target_properties(DLFOPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")442:   set_target_properties(DLFOPTIM PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")
453:   target_link_libraries(DLFOPTIM optimlib443:   target_link_libraries(DLFOPTIM optimlib
454:                                  ${MYLAPACK_LIBS}444:                                  ${MYLAPACK_LIBS}
455:                                  ${BOWMAN_LIBS}445:                                  ${BOWMAN_LIBS}
456:                                  DLF_LIB446:                                  DLF_LIB )
457:                                  libmbpol) 
458: endif(WITH_DLF)447: endif(WITH_DLF)
459: 448: 
460: 449: 
461: 450: 
462: # Unres interface here for possible future reference. NOT to be routinely used451: # Unres interface here for possible future reference. NOT to be routinely used
463: #option(WITH_UNRES "Enable UNOPTIM compilation" OFF)452: #option(WITH_UNRES "Enable UNOPTIM compilation" OFF)
464: #if(WITH_UNRES)453: #if(WITH_UNRES)
465: #  SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})454: #  SET(EXTRA_SOURCES ${ALL_EXTRA_SOURCES})
466: #  list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_UNRES})455: #  list(REMOVE_ITEM EXTRA_SOURCES ${DUMMY_UNRES})
467: #  add_subdirectory(${CMAKE_CURRENT_SOURCE_DIR}/UNRESinterface)456: #  add_subdirectory(${CMAKE_CURRENT_SOURCE_DIR}/UNRESinterface)
477: # functions, etc.) are simply ignored.  This is a separate target which builds466: # functions, etc.) are simply ignored.  This is a separate target which builds
478: # OPTIM directly from the sources, specifically to check for duplicate467: # OPTIM directly from the sources, specifically to check for duplicate
479: # symbols.468: # symbols.
480: option(WITH_DUPLICATE_TESTING "Compile OPTIM in such a way that duplicate symbols are flagged" OFF)469: option(WITH_DUPLICATE_TESTING "Compile OPTIM in such a way that duplicate symbols are flagged" OFF)
481: if(WITH_DUPLICATE_TESTING)470: if(WITH_DUPLICATE_TESTING)
482:   add_executable(OPTIM_TEST_DUPLICATES getparams.f471:   add_executable(OPTIM_TEST_DUPLICATES getparams.f
483:                                        ${OPTIM_LIB_SOURCES}472:                                        ${OPTIM_LIB_SOURCES}
484:                                        ${ALL_EXTRA_SOURCES} )473:                                        ${ALL_EXTRA_SOURCES} )
485:   set_module_dir(OPTIM_TEST_DUPLICATES)474:   set_module_dir(OPTIM_TEST_DUPLICATES)
486:   set_module_depends(OPTIM_TEST_DUPLICATES BOWMAN_LIB)475:   set_module_depends(OPTIM_TEST_DUPLICATES BOWMAN_LIB)
 476:   include_directories(libmbpol)
487:   set_target_properties(OPTIM_TEST_DUPLICATES PROPERTIES LINKER_LANGUAGE "Fortran")477:   set_target_properties(OPTIM_TEST_DUPLICATES PROPERTIES LINKER_LANGUAGE "Fortran")
488:   set_target_properties(OPTIM_TEST_DUPLICATES PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")478:   set_target_properties(OPTIM_TEST_DUPLICATES PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")
489:   target_link_libraries(OPTIM_TEST_DUPLICATES ${MYLAPACK_LIBS}479:   target_link_libraries(OPTIM_TEST_DUPLICATES ${MYLAPACK_LIBS}
490:                                               BOWMAN_LIB480:                                               BOWMAN_LIB
491:                                               libmbpol)481:                                               libmbpol)
492: #                                             cholmod ) << This isn't linked to OPTIM yet482: #                                             cholmod ) << This isn't linked to OPTIM yet
493:   add_dependencies(OPTIM_TEST_DUPLICATES optimlib)483:   add_dependencies(OPTIM_TEST_DUPLICATES optimlib)
494: endif(WITH_DUPLICATE_TESTING)484: endif(WITH_DUPLICATE_TESTING)


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