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
44 set(UNRES_CLUSTER_WHAM_PP_SRC
59 #================================================
60 # Set comipiler flags for different sourcefiles
61 #================================================
62 if (Fortran_COMPILER_NAME STREQUAL "ifort")
63 set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
64 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
65 set(FFLAGS0 "-std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
66 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
68 # Add MPI compiler flags
70 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
73 set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
75 #=========================================
76 # Settings for GAB force field
77 #=========================================
78 if(UNRES_MD_FF STREQUAL "GAB" )
79 # set preprocesor flags
80 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
82 #=========================================
83 # Settings for E0LL2Y force field
84 #=========================================
85 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
86 # set preprocesor flags
87 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
88 endif(UNRES_MD_FF STREQUAL "GAB")
91 if (Fortran_COMPILER_NAME STREQUAL "ifort")
92 # Add ifort preprocessor flags
93 set(CPPFLAGS "${CPPFLAGS} -DPGI")
94 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
95 # Add new gfortran flags
96 set(CPPFLAGS "${CPPFLAGS} -DG77")
97 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
98 # Add old gfortran flags
99 set(CPPFLAGS "${CPPFLAGS} -DG77")
100 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
103 #=========================================
104 # System specific flags
105 #=========================================
106 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
107 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
108 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
110 #=========================================
111 # Add MPI preprocessor flags
112 #=========================================
114 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
115 endif(UNRES_WITH_MPI)
118 #=========================================
119 # Apply preprocesor flags to *.F files
120 #=========================================
121 set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
124 #========================================
125 # Setting binary name
126 #========================================
127 set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.exe")
129 #=========================================
130 # cinfo.f stupid workaround for cmake
132 #=========================================
133 #set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
134 #add_executable(compinfo-wham-m compinfo.c)
135 #set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
137 #set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
138 #add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
139 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
140 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
141 # COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
142 # DEPENDS compinfo-wham-m )
143 #set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
145 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
149 #=========================================
150 # Set full unres CLUSTER sources
151 #=========================================
152 set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} proc_proc.c)
156 #=========================================
158 #=========================================
159 add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
160 set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
162 #=========================================
164 #=========================================
165 # link MPI library (libmpich.a)
167 target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPIF_LIBRARIES} )
168 endif(UNRES_WITH_MPI)
170 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
172 #=========================================
174 #=========================================
176 #-- Copy all the data files from the test directory into the source directory
177 #SET(UNRES_TEST_FILES
181 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
182 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
183 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
184 # ADD_CUSTOM_COMMAND (
185 # TARGET ${UNRES_BIN}
187 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
189 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
191 #=========================================
192 # Generate data test files
193 #=========================================
195 #=========================================
197 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
201 #-----------------------------------------------------------------------------
202 #UNRES_BIN=./${UNRES_BIN}
203 #-----------------------------------------------------------------------------
204 #DD=${CMAKE_SOURCE_DIR}/PARAM
205 #export BONDPAR=$DD/bond.parm
206 #export THETPAR=$DD/thetaml.5parm
207 #export ROTPAR=$DD/scgauss.parm
208 #export TORPAR=$DD/torsion_631Gdp.parm
209 #export TORDPAR=$DD/torsion_double_631Gdp.parm
210 #export ELEPAR=$DD/electr_631Gdp.parm
211 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
212 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
213 #export SCPPAR=$DD/scp.parm
214 #export SCCORPAR=$DD/rotcorr_AM1.parm
215 #export PATTERN=$DD/patterns.cart
216 #-----------------------------------------------------------------------------
220 #=========================================
222 #=========================================
224 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
226 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
227 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
228 #reset_moment=1000 reset_vel=1000 MDPDB
229 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
230 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
231 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
232 #WVDWPP=0.11371 WHPB=1.00000 &
233 #CUTOFF=7.00000 WCORR4=0.00000
238 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
240 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
242 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
244 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
245 # -120.0000 -120.0000
251 #if(NOT UNRES_WITH_MPI)
253 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
255 #endif(NOT UNRES_WITH_MPI)