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
46 set(UNRES_CLUSTER_WHAM_PP_SRC
62 #================================================
63 # Set comipiler flags for different sourcefiles
64 #================================================
65 if (Fortran_COMPILER_NAME STREQUAL "ifort")
66 set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
67 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
68 set(FFLAGS0 "-std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
70 set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
71 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
73 # Add MPI compiler flags
75 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
78 set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
80 #=========================================
81 # Settings for GAB force field
82 #=========================================
83 if(UNRES_MD_FF STREQUAL "GAB" )
84 # set preprocesor flags
85 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
87 #=========================================
88 # Settings for E0LL2Y force field
89 #=========================================
90 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
91 # set preprocesor flags
92 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
93 endif(UNRES_MD_FF STREQUAL "GAB")
95 #=========================================
97 #=========================================
98 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST" )
100 #=========================================
101 # Compiler specific flags
102 #=========================================
103 if (Fortran_COMPILER_NAME STREQUAL "ifort")
104 # Add ifort preprocessor flags
105 set(CPPFLAGS "${CPPFLAGS} -DPGI")
106 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
107 # Add new gfortran flags
108 set(CPPFLAGS "${CPPFLAGS} -DG77")
109 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
110 # Add old gfortran flags
111 set(CPPFLAGS "${CPPFLAGS} -DG77")
112 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
115 #=========================================
116 # System specific flags
117 #=========================================
118 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
119 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
120 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
122 #=========================================
123 # Add MPI preprocessor flags
124 #=========================================
126 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
127 endif(UNRES_WITH_MPI)
130 #=========================================
131 # Apply preprocesor flags to *.F files
132 #=========================================
133 set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
136 #========================================
137 # Setting binary name
138 #========================================
139 set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.exe")
141 #=========================================
142 # cinfo.f workaround for CMake
143 #=========================================
144 # get the current date
148 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
150 "C CMake generated file
152 include 'COMMON.IOUNITS'
153 write(iout,*)'++++ Compile info ++++'
154 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
157 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
158 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
159 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
160 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
161 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
162 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
163 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
166 " write(iout,*)'++++ End of compile info ++++'
171 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
174 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
178 #=========================================
179 # Set full unres CLUSTER sources
180 #=========================================
181 set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
185 #=========================================
187 #=========================================
188 add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
189 set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
191 #=========================================
193 #=========================================
194 # link MPI library (libmpich.a)
196 target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPIF_LIBRARIES} )
197 endif(UNRES_WITH_MPI)
199 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
201 #=========================================
203 #=========================================
205 #-- Copy all the data files from the test directory into the source directory
206 #SET(UNRES_TEST_FILES
210 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
211 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
212 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
213 # ADD_CUSTOM_COMMAND (
214 # TARGET ${UNRES_BIN}
216 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
218 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
220 #=========================================
221 # Generate data test files
222 #=========================================
224 #=========================================
226 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
230 #-----------------------------------------------------------------------------
231 #UNRES_BIN=./${UNRES_BIN}
232 #-----------------------------------------------------------------------------
233 #DD=${CMAKE_SOURCE_DIR}/PARAM
234 #export BONDPAR=$DD/bond.parm
235 #export THETPAR=$DD/thetaml.5parm
236 #export ROTPAR=$DD/scgauss.parm
237 #export TORPAR=$DD/torsion_631Gdp.parm
238 #export TORDPAR=$DD/torsion_double_631Gdp.parm
239 #export ELEPAR=$DD/electr_631Gdp.parm
240 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
241 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
242 #export SCPPAR=$DD/scp.parm
243 #export SCCORPAR=$DD/rotcorr_AM1.parm
244 #export PATTERN=$DD/patterns.cart
245 #-----------------------------------------------------------------------------
249 #=========================================
251 #=========================================
253 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
255 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
256 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
257 #reset_moment=1000 reset_vel=1000 MDPDB
258 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
259 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
260 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
261 #WVDWPP=0.11371 WHPB=1.00000 &
262 #CUTOFF=7.00000 WCORR4=0.00000
267 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
269 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
271 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
273 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
274 # -120.0000 -120.0000
280 #if(NOT UNRES_WITH_MPI)
282 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
284 #endif(NOT UNRES_WITH_MPI)