X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=dea499c5187f88ad64d7ef805ad9e18a29921dd9;hb=4f408e0046bb5dad39727ced2f2fec1e5a5fab88;hp=c56c706a31d773e730b296b5d6c70db49e582945;hpb=656ee3d88bc976ae9f7830160a393e72ee33aa48;p=unres.git

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index c56c706..dea499c 100644
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -78,10 +78,17 @@ set(UNRES_MD_SRC0
 	timing.F
 	thread.F 
 	unres.F
+	ssMD.F
 )
 
 if(Fortran_COMPILER_NAME STREQUAL "ifort")
   set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f ) 
+elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
+  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
+elseif(Fortran_COMPILER_NAME STREQUAL "f95")
+  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
+elseif(Fortran_COMPILER_NAME STREQUAL "gfortran")
+  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
 else()
   set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
@@ -149,11 +156,16 @@ if (Fortran_COMPILER_NAME STREQUAL "ifort")
   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
   set(FFLAGS3 "-w -ipo " )
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-I. " ) 
-  set(FFLAGS1 "-g -I. " ) 
-  set(FFLAGS2 "-I. ")
+  set(FFLAGS0 "-std=legacy -I. " ) 
+  set(FFLAGS1 "-std=legacy -g -I. " ) 
+  set(FFLAGS2 "-std=legacy -I. ")
   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
-  set(FFLAGS3 "-I. " )
+  set(FFLAGS3 "-std=legacy -I. " )
+elseif (Fortran_COMPILER_NAME STREQUAL "g77")
+  set(FFLAGS0 "-I ${CMAKE_CURRENT_SOURCE_DIR} " ) 
+  set(FFLAGS1 "-g -I ${CMAKE_CURRENT_SOURCE_DIR} " ) 
+  set(FFLAGS2 "-I ${CMAKE_CURRENT_SOURCE_DIR} ")
+  set(FFLAGS3 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 
@@ -175,14 +187,14 @@ set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 #=========================================
 if(UNRES_MD_FF STREQUAL "GAB" )
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 
 #=========================================
 #  Settings for E0LL2Y force field
 #=========================================
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 #=========================================
@@ -205,6 +217,12 @@ elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   # Add old gfortran flags
   set(CPPFLAGS "${CPPFLAGS} -DG77") 
+elseif (Fortran_COMPILER_NAME STREQUAL "g77")
+  # Add old gfortran flags
+  set(CPPFLAGS "${CPPFLAGS} -DG77")
+else(Fortran_COMPILER_NAME STREQUAL "ifort")
+  # Default preprocessor flag
+  set(CPPFLAGS "${CPPFLAGS} -DPGI")
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 #=========================================
@@ -260,9 +278,6 @@ FILE(APPEND ${CINFO}
        return 
        end ")
 
-#FILE(APPEND ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
-#	CINFO_FORMAT(CPPFLAGS)
-#)
 # add include path
 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 
@@ -334,7 +349,7 @@ 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=$DD/rotcorr_AM1.parm
+export SCCORPAR=$DD/sccor_pdb_shelly.dat
 export PATTERN=$DD/patterns.cart
 #-----------------------------------------------------------------------------
 $UNRES_BIN