1 # Set of programs to convert UNRES xdrf format (compressed Cartesian coordinates) to PDF
2 # or raw-Cartesian format (*.x) or to extract backbone angular coordinates (*.ang)
3 # The pdb files can be constructed from canonical or MREMD trajectories.
5 # The xdrf library is required
9 # xdrf2pdb : converts a single cx trajectory file to PDB format
10 # xdrf2x : converts a single cx trajectory file to raw-coordinate (x) format
11 # xdrf2ang : extracts backbone angles from a cx trajectory file
12 # xdrf2pdb-m : converts a selected trajectory of a MREMD run dumpend into a cx file to PDB format
14 # removed xdrf2pdb1 : converts conformation(s) selected from a wham post-processing run into PDB format
15 # removed xdrf2x1 : converts conformation(s) selected from a wham post-processing run into raw (x) format.
19 # CMake file by D. Jagie?a
22 set(UNRES_XDRF_XDRF2PDB_SRC-M
31 set(UNRES_XDRF_XDRF2PDB-M_SRC-M
41 set(UNRES_XDRF_PP_SRC-M
48 set(CPPFLAGS "PROCOR -DUNRES -DMP -DMPI -DSPLITELE -DNEWUNRES" )
50 #=========================================
51 # System specific flags
52 #=========================================
53 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
54 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
55 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
57 # Apply preprocesor flags to *.F files
58 set_property(SOURCE ${UNRES_XDRF_PP_SRC-M} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
61 #=========================================
63 #=========================================
64 add_executable(UNRES_XDRF2PDB_BIN-M ${UNRES_XDRF_XDRF2PDB_SRC-M} )
65 target_link_libraries(UNRES_XDRF2PDB_BIN-M xdrf )
66 set_target_properties(UNRES_XDRF2PDB_BIN-M PROPERTIES OUTPUT_NAME xdrf2pdb )
67 set_property(TARGET UNRES_XDRF2PDB_BIN-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
69 add_executable(UNRES_XDRF2PDBM_BIN-M ${UNRES_XDRF_XDRF2PDB-M_SRC-M} )
70 target_link_libraries( UNRES_XDRF2PDBM_BIN-M xdrf )
71 set_target_properties(UNRES_XDRF2PDBM_BIN-M PROPERTIES OUTPUT_NAME xdrf2pdb-m )
72 set_property(TARGET UNRES_XDRF2PDBM_BIN-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
75 #=========================================
77 #=========================================
78 install(TARGETS UNRES_XDRF2PDB_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
79 install(TARGETS UNRES_XDRF2PDBM_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
82 #=========================================
84 #=========================================
87 # Create files needed for tests
89 file( COPY ${CMAKE_SOURCE_DIR}/ctest/ala10one.seq
90 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
92 file( COPY ${CMAKE_SOURCE_DIR}/ctest/ala10three.seq
93 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
95 file( COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Yone.seq
96 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
98 file( COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Ythree.seq
99 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
101 file( COPY ${CMAKE_SOURCE_DIR}/ctest/ala10MD.cx
102 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
104 file( COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_MREMD_MD000.cx
105 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
109 add_test(NAME XDRF2PDB-one COMMAND ${CMAKE_BINARY_DIR}/bin/xdrf2pdb one ala10one.seq ala10MD.cx )
110 add_test(NAME XDRF2PDB-three COMMAND ${CMAKE_BINARY_DIR}/bin/xdrf2pdb three ala10three.seq ala10MD.cx )
113 add_test(NAME XDRF2PDB-M-one COMMAND ${CMAKE_BINARY_DIR}/bin/xdrf2pdb-m one 1L2Yone.seq 1L2Y_MREMD_MD000.cx 32 30 )
114 add_test(NAME XDRF2PDB-M-three COMMAND ${CMAKE_BINARY_DIR}/bin/xdrf2pdb-m three 1L2Ythree.seq 1L2Y_MREMD_MD000.cx 32 30 )
117 #add_test(NAME XDRF2ANG-one COMMAND ${CMAKE_BINARY_DIR}/bin/xdrf2ang one ala10one.seq ala10MD.cx )
118 #add_test(NAME XDRF2ANG-three COMMAND ${CMAKE_BINARY_DIR}/bin/xdrf2ang three ala10three.seq ala10MD.cx )