X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2FCMakeLists.txt;h=1c2614d3ead82be36f7cce5e752dee69062e5987;hb=5f3214b3b9cd011afb780bcaecdf4b4f95bcbbac;hp=83e34ad6544a62826c4139c8c368d5004b542c9c;hpb=3a3ee5013eef26f00c82b6948724fd9c54accc15;p=unres.git

diff --git a/source/cluster/wham/src/CMakeLists.txt b/source/cluster/wham/src/CMakeLists.txt
index 83e34ad..1c2614d 100644
--- a/source/cluster/wham/src/CMakeLists.txt
+++ b/source/cluster/wham/src/CMakeLists.txt
@@ -28,6 +28,7 @@ set(UNRES_CLUSTER_WHAM_SRC0
 	noyes.f
 	parmread.F
 	pinorm.f
+	printmat.f
 	probabl.F
 	read_coords.F
 	readpdb.f
@@ -137,40 +138,21 @@ set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${
 #========================================
 #  Setting binary name
 #========================================
-set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.exe")
-
-#=========================================
-# cinfo.f stupid workaround for cmake
-#  - shame on me ]:)
-#=========================================
-#set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
-#add_executable(compinfo-wham-m compinfo.c)
-#set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
-
-#set(UNRES_CINFO_DIR "${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 ${FFLAGS0} )
+set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 
 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )  
 
-
-
 #=========================================
 # Set full unres CLUSTER sources
 #=========================================
 set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} proc_proc.c)
 
-
-
 #=========================================
 # Build the binary
 #=========================================
 add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
 set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
+set_property(TARGET UNRES_CLUSTER_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 
 #=========================================
 # Link libraries
@@ -183,86 +165,8 @@ endif(UNRES_WITH_MPI)
 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
 
 #=========================================
-# TESTS 
-#=========================================
-
-#-- 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
-#=========================================
-#  test_single_ala.sh
-#=========================================
-
-#FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
-#"#!/bin/sh
-#export POT=GB
-#export PREFIX=ala10
-#-----------------------------------------------------------------------------
-#UNRES_BIN=./${UNRES_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
-#")
-
+# Install Path
 #=========================================
-#  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)
+install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
 
-#  add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 
-#endif(NOT UNRES_WITH_MPI)