2 # CMake project file for cluster analysis from WHAM for oligomeric proteins
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
10 set(UNRES_CLUSTER_WHAM_M_SRC0
45 set(UNRES_CLUSTER_WHAM_M_PP_SRC
61 #================================================
62 # Set comipiler flags for different sourcefiles
63 #================================================
64 if (Fortran_COMPILER_NAME STREQUAL "ifort")
65 set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
66 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
67 set(FFLAGS0 "-I. -I${CMAKE_CURRENT_SOURCE_DIR}/inlude_unres " )
68 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
70 # Add MPI compiler flags
72 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
75 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
77 set(CPPFLAGS "PROCOR -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
79 if (Fortran_COMPILER_NAME STREQUAL "ifort")
80 # Add ifort preprocessor flags
81 set(CPPFLAGS "${CPPFLAGS} -DPGI")
82 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
83 # Add new gfortran flags
84 set(CPPFLAGS "${CPPFLAGS} -DG77")
85 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
86 # Add old gfortran flags
87 set(CPPFLAGS "${CPPFLAGS} -DG77")
88 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
91 #=========================================
92 # System specific flags
93 #=========================================
94 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
95 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
96 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
98 #=========================================
99 # Add MPI preprocessor flags
100 #=========================================
102 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
103 endif(UNRES_WITH_MPI)
106 #=========================================
107 # Apply preprocesor flags to *.F files
108 #=========================================
109 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
112 #========================================
113 # Setting binary name
114 #========================================
115 set(UNRES_CLUSTER_WHAM_M_BIN "unres_clustMD.exe")
117 #=========================================
118 # cinfo.f stupid workaround for cmake
120 #=========================================
121 #set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
122 #add_executable(compinfo-wham-m compinfo.c)
123 #set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
125 #set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
126 #add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
127 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
128 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
129 # COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
130 # DEPENDS compinfo-wham-m )
131 #set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
133 #=========================================
134 # Set full unres CLUSTER sources
135 #=========================================
136 set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} ${CMAKE_CURRENT_SOURCE_DIR}/proc_proc.c)
138 #=========================================
140 #=========================================
141 add_executable(UNRES_CLUSTER_WHAM_M_BIN ${UNRES_CLUSTER_WHAM_M_SRCS} )
142 set_target_properties(UNRES_CLUSTER_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_M_BIN})
144 #=========================================
146 #=========================================
147 # link MPI library (libmpich.a)
149 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPIF_LIBRARIES} )
150 endif(UNRES_WITH_MPI)
152 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf )
154 #=========================================
156 #=========================================
158 #-- Copy all the data files from the test directory into the source directory
159 #SET(UNRES_TEST_FILES
163 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
164 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
165 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
166 # ADD_CUSTOM_COMMAND (
167 # TARGET ${UNRES_BIN}
169 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
171 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
173 #=========================================
174 # Generate data test files
175 #=========================================
177 #=========================================
179 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
183 #-----------------------------------------------------------------------------
184 #UNRES_BIN=./${UNRES_BIN}
185 #-----------------------------------------------------------------------------
186 #DD=${CMAKE_SOURCE_DIR}/PARAM
187 #export BONDPAR=$DD/bond.parm
188 #export THETPAR=$DD/thetaml.5parm
189 #export ROTPAR=$DD/scgauss.parm
190 #export TORPAR=$DD/torsion_631Gdp.parm
191 #export TORDPAR=$DD/torsion_double_631Gdp.parm
192 #export ELEPAR=$DD/electr_631Gdp.parm
193 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
194 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
195 #export SCPPAR=$DD/scp.parm
196 #export SCCORPAR=$DD/rotcorr_AM1.parm
197 #export PATTERN=$DD/patterns.cart
198 #-----------------------------------------------------------------------------
202 #=========================================
204 #=========================================
206 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
208 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
209 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
210 #reset_moment=1000 reset_vel=1000 MDPDB
211 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
212 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
213 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
214 #WVDWPP=0.11371 WHPB=1.00000 &
215 #CUTOFF=7.00000 WCORR4=0.00000
220 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
222 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
224 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
226 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
227 # -120.0000 -120.0000
233 #if(NOT UNRES_WITH_MPI)
235 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
237 #endif(NOT UNRES_WITH_MPI)