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 # xdrf2pdb1 : converts conformation(s) selected from a wham post-processing run into PDB format
15 # 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
30 set(UNRES_XDRF_XDRF2PDB-M_SRC-M
39 set(UNRES_XDRF_PP_SRC-M
46 set(CPPFLAGS "PROCOR -DUNRES -DMP -DMPI -DSPLITELE -DNEWUNRES" )
48 #=========================================
49 # System specific flags
50 #=========================================
51 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
52 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
53 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
55 # Apply preprocesor flags to *.F files
56 set_property(SOURCE ${UNRES_XDRF_PP_SRC-M} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
59 #=========================================
61 #=========================================
62 add_executable(UNRES_XDRF2PDB_BIN-M ${UNRES_XDRF_XDRF2PDB_SRC-M} )
63 target_link_libraries(UNRES_XDRF2PDB_BIN-M xdrf )
64 set_target_properties(UNRES_XDRF2PDB_BIN-M PROPERTIES OUTPUT_NAME xdrf2pdb )
65 set_property(TARGET UNRES_XDRF2PDB_BIN-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
67 add_executable(UNRES_XDRF2PDBM_BIN-M ${UNRES_XDRF_XDRF2PDB-M_SRC-M} )
68 target_link_libraries( UNRES_XDRF2PDBM_BIN-M xdrf )
69 set_target_properties(UNRES_XDRF2PDBM_BIN-M PROPERTIES OUTPUT_NAME xdrf2pdb-m )
70 set_property(TARGET UNRES_XDRF2PDBM_BIN-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
73 #=========================================
75 #=========================================
76 install(TARGETS UNRES_XDRF2PDB_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
77 install(TARGETS UNRES_XDRF2PDBM_BIN-M DESTINATION ${CMAKE_INSTALL_PREFIX}/xdrfpdb)
80 #=========================================
82 #=========================================
85 # Create files needed for tests
87 file( COPY ${CMAKE_SOURCE_DIR}/ctest/ala10one.seq
88 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
90 file( COPY ${CMAKE_SOURCE_DIR}/ctest/ala10three.seq
91 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
93 file( COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Yone.seq
94 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
96 file( COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Ythree.seq
97 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
99 file( COPY ${CMAKE_SOURCE_DIR}/ctest/ala10MD.cx
100 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
102 file( COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_MREMD_MD000.cx
103 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
107 add_test(NAME XDRF2PDB-one COMMAND ${CMAKE_BINARY_DIR}/bin/xdrf2pdb one ala10one.seq ala10MD.cx )
108 add_test(NAME XDRF2PDB-three COMMAND ${CMAKE_BINARY_DIR}/bin/xdrf2pdb three ala10three.seq ala10MD.cx )
111 add_test(NAME XDRF2PDB-M-one COMMAND ${CMAKE_BINARY_DIR}/bin/xdrf2pdb-m one 1L2Yone.seq 1L2Y_MREMD_MD000.cx 32 30 )
112 add_test(NAME XDRF2PDB-M-three COMMAND ${CMAKE_BINARY_DIR}/bin/xdrf2pdb-m three 1L2Ythree.seq 1L2Y_MREMD_MD000.cx 32 30 )
115 #add_test(NAME XDRF2ANG-one COMMAND ${CMAKE_BINARY_DIR}/bin/xdrf2ang one ala10one.seq ala10MD.cx )
116 #add_test(NAME XDRF2ANG-three COMMAND ${CMAKE_BINARY_DIR}/bin/xdrf2ang three ala10three.seq ala10MD.cx )