2 # CMake project file for cluster analysis from WHAM for single-chain proteins
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
10 set(UNRES_CLUSTER_WHAM_SRC0
45 set(UNRES_CLUSTER_WHAM_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${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
66 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
67 set(FFLAGS0 "-std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
69 set(FFLAGS0 "-I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
70 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
72 #=========================================
73 # Add MPI compiler flags
74 #=========================================
76 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
79 set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
81 #=========================================
82 # Settings for GAB force field
83 #=========================================
84 if(UNRES_MD_FF STREQUAL "GAB" )
85 # set preprocesor flags
86 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
88 #=========================================
89 # Settings for E0LL2Y force field
90 #=========================================
91 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
92 # set preprocesor flags
93 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
94 endif(UNRES_MD_FF STREQUAL "GAB")
96 #=========================================
98 #=========================================
99 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST" )
101 #=========================================
102 # Compiler specific flags
103 #=========================================
104 if (Fortran_COMPILER_NAME STREQUAL "ifort")
105 # Add ifort preprocessor flags
106 set(CPPFLAGS "${CPPFLAGS} -DPGI")
107 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
108 # Add new gfortran flags
109 set(CPPFLAGS "${CPPFLAGS} -DG77")
110 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
111 # Add old gfortran flags
112 set(CPPFLAGS "${CPPFLAGS} -DG77")
113 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
116 #=========================================
117 # System specific flags
118 #=========================================
119 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
120 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
121 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
123 #=========================================
124 # Add MPI preprocessor flags
125 #=========================================
127 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
128 endif(UNRES_WITH_MPI)
131 #=========================================
132 # Apply preprocesor flags to *.F files
133 #=========================================
134 set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
137 #========================================
138 # Setting binary name
139 #========================================
140 set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.exe")
142 #=========================================
143 # cinfo.f stupid workaround for cmake
145 #=========================================
146 #set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
147 #add_executable(compinfo-wham-m compinfo.c)
148 #set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
150 #set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
151 #add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
152 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
153 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
154 # COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
155 # DEPENDS compinfo-wham-m )
156 #set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
158 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
162 #=========================================
163 # Set full unres CLUSTER sources
164 #=========================================
165 set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} proc_proc.c)
169 #=========================================
171 #=========================================
172 add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
173 set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
175 #=========================================
177 #=========================================
180 target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
181 endif(UNRES_WITH_MPI)
183 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
185 #=========================================
187 #=========================================
189 #-- Copy all the data files from the test directory into the source directory
190 #SET(UNRES_TEST_FILES
194 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
195 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
196 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
197 # ADD_CUSTOM_COMMAND (
198 # TARGET ${UNRES_BIN}
200 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
202 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
204 #=========================================
205 # Generate data test files
206 #=========================================
208 #=========================================
210 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
214 #-----------------------------------------------------------------------------
215 #UNRES_BIN=./${UNRES_BIN}
216 #-----------------------------------------------------------------------------
217 #DD=${CMAKE_SOURCE_DIR}/PARAM
218 #export BONDPAR=$DD/bond.parm
219 #export THETPAR=$DD/thetaml.5parm
220 #export ROTPAR=$DD/scgauss.parm
221 #export TORPAR=$DD/torsion_631Gdp.parm
222 #export TORDPAR=$DD/torsion_double_631Gdp.parm
223 #export ELEPAR=$DD/electr_631Gdp.parm
224 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
225 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
226 #export SCPPAR=$DD/scp.parm
227 #export SCCORPAR=$DD/rotcorr_AM1.parm
228 #export PATTERN=$DD/patterns.cart
229 #-----------------------------------------------------------------------------
233 #=========================================
235 #=========================================
237 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
239 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
240 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
241 #reset_moment=1000 reset_vel=1000 MDPDB
242 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
243 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
244 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
245 #WVDWPP=0.11371 WHPB=1.00000 &
246 #CUTOFF=7.00000 WCORR4=0.00000
251 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
253 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
255 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
257 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
258 # -120.0000 -120.0000
264 #if(NOT UNRES_WITH_MPI)
266 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
268 #endif(NOT UNRES_WITH_MPI)