X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Funres%2Fsrc%2FCMakeLists.txt;h=c26fe294a4f5bafd628dbb9ea14e6b3ae904e517;hb=550f832d956213047c82b1c17397e45ded1534bf;hp=e4e43fc6f34ff5b0d97962ca8a6c16631a98c651;hpb=ffd054c36c10fe2229fd5987ea0ab328ef3bbd3a;p=unres.git

diff --git a/source/cluster/unres/src/CMakeLists.txt b/source/cluster/unres/src/CMakeLists.txt
index e4e43fc..c26fe29 100644
--- a/source/cluster/unres/src/CMakeLists.txt
+++ b/source/cluster/unres/src/CMakeLists.txt
@@ -18,7 +18,7 @@ set(UNRES_CLUSTER_UNRES_SRC0
 	hc.f
 	initialize.f
 	intcor.f
-	main_clust.f
+	main_clust.F
 	matmult.f
 	misc.f
 	noyes.f
@@ -30,6 +30,7 @@ set(UNRES_CLUSTER_UNRES_SRC0
 	timing.F
 	track.F
 	wrtclust.f
+	cxread.F
 )
 
 set(UNRES_CLUSTER_PP_SRC
@@ -56,8 +57,9 @@ set_property(SOURCE ${UNRES_CLUSTER_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 #=========================================
 # System specific flags
 #=========================================
+set(CPPFLAGS "NEWUNRES")
 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
-  set(CPPFLAGS "${CPPFLAGS} LINUX") 
+  set(CPPFLAGS "${CPPFLAGS} -DLINUX") 
 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 
 
@@ -71,23 +73,7 @@ set_property(SOURCE ${UNRES_CLUSTER_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFL
 #========================================
 #  Setting binary name
 #========================================
-set(UNRES_CLUSTER_BIN "unres_clustMD.exe")
-
-#=========================================
-# cinfo.f stupid workaround for cmake
-#  - shame on me ]:)
-#=========================================
-#set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
-#add_executable(compinfo-wham-m compinfo.c)
-#set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
-
-#set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
-#add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f 
-#	COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
-#	COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS 
-#	COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true	
-#	DEPENDS compinfo-wham-m )
-#set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
+set(UNRES_CLUSTER_BIN "cluster_unres_${Fortran_COMPILER_NAME}.exe")
 
 #=========================================
 # Set full unres CLUSTER sources
@@ -99,89 +85,59 @@ set(UNRES_CLUSTER_SRCS ${UNRES_CLUSTER_UNRES_SRC0} )
 #=========================================
 add_executable(UNRES_CLUSTER_BIN ${UNRES_CLUSTER_SRCS} )
 set_target_properties(UNRES_CLUSTER_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_BIN})
-
+set_property(TARGET UNRES_CLUSTER_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 
 #=========================================
-# TESTS 
+# Link libraries
 #=========================================
+# link libxdrf.a 
+target_link_libraries( UNRES_CLUSTER_BIN xdrf )
 
-#-- Copy all the data files from the test directory into the source directory
-#SET(UNRES_TEST_FILES
-#	ala10.inp
-#    )
-
-#FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
-#      SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
-#      MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
-#      ADD_CUSTOM_COMMAND (
-#          TARGET     ${UNRES_BIN}
-#          POST_BUILD
-#          COMMAND    ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
-#      )
-#ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
 
 #=========================================
-# Generate data test files
+# Install Path
 #=========================================
-#  test_single_ala.sh
+install(TARGETS UNRES_CLUSTER_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
+
+
+#=========================================
+# TESTS 
 #=========================================
 
-#FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
-#"#!/bin/sh
-#export POT=GB
-#export PREFIX=ala10
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_int.sh
+"#!/bin/sh
+export INPUT=$1
+export INTIN=1l2y_csa_GB000
+export OUTPUT=1l2y_csa_GB000
 #-----------------------------------------------------------------------------
-#UNRES_BIN=./${UNRES_BIN}
+CLUSTER_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_BIN}
 #-----------------------------------------------------------------------------
-#DD=${CMAKE_SOURCE_DIR}/PARAM
-#export BONDPAR=$DD/bond.parm
-#export THETPAR=$DD/thetaml.5parm
-#export ROTPAR=$DD/scgauss.parm
-#export TORPAR=$DD/torsion_631Gdp.parm
-#export TORDPAR=$DD/torsion_double_631Gdp.parm
-#export ELEPAR=$DD/electr_631Gdp.parm
-#export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
-#export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
-#export SCPPAR=$DD/scp.parm
-#export SCCORPAR=$DD/rotcorr_AM1.parm
-#export PATTERN=$DD/patterns.cart
-#-----------------------------------------------------------------------------
-#$UNRES_BIN
-#")
+echo CTEST_FULL_OUTPUT
+$CLUSTER_BIN 
+./cluster_check.sh $1 
+")
+
+#
+# File permissions workaround
+#
+FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_int.sh 
+	DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+	FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_check.sh
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} 
+        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_clust_int.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_GB000.int
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
-#=========================================
-#  ala10.inp
-#=========================================
 
-#file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
-#"ala10 unblocked
-#SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
-#nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
-#reset_moment=1000 reset_vel=1000 MDPDB
-#WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
-#WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
-#WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
-#WVDWPP=0.11371 WHPB=1.00000                                                    &
-#CUTOFF=7.00000 WCORR4=0.00000
-#12
-#XAAAAAAAAAAX 
-# 0
-# 0
-#   90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000 
-#   90.0000   90.0000
-#  180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
-#  180.0000
-#  110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000 
-#  110.0000  110.0000
-# -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
-# -120.0000 -120.0000
-#")
-
-
-# Add tests
-
-#if(NOT UNRES_WITH_MPI)
-
-#  add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
-
-#endif(NOT UNRES_WITH_MPI)
+add_test(NAME CLUSTER_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_int.sh 1l2y_clust_int )