X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=c038066064b9e2efb84e3ef87a4503af191fd449;hb=52166346a9daa454a65b719c708cbcd6fe96da34;hp=aeda48384e26f734214976bd638a2ff05e061f7b;hpb=cf0ac67a10bb5d8a5a2d6e99d753d18abb161674;p=unres.git

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index aeda483..c038066 100644
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -87,6 +87,8 @@ 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")
@@ -159,6 +161,11 @@ elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   set(FFLAGS2 "-std=legacy -I. ")
   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
   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")
 
 
@@ -180,14 +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")
 
 #=========================================
@@ -210,6 +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")
 
 #=========================================
@@ -295,6 +308,12 @@ endif(UNRES_WITH_MPI)
 target_link_libraries( UNRES_BIN-MD xdrf )
 
 #=========================================
+# INSTALL 
+#=========================================
+ 
+install(TARGETS UNRES_BIN-MD RUNTIME DESTINATION unrespack/bin)
+
+#=========================================
 # TESTS 
 #=========================================
 
@@ -318,6 +337,13 @@ target_link_libraries( UNRES_BIN-MD xdrf )
 #=========================================
 #  test_single_ala.sh
 #=========================================
+#
+# Set parmaeters depending on force field
+if(UNRES_MD_FF STREQUAL "GAB")
+   set(UNRES_BONDPAR "bond.parm")	
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+   set(UNRES_BONDPAR "bond_AM1.parm")
+endif(UNRES_MD_FF STREQUAL "GAB")
 
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 "#!/bin/sh
@@ -327,7 +353,7 @@ export PREFIX=ala10
 UNRES_BIN=./${UNRES_BIN}
 #-----------------------------------------------------------------------------
 DD=${CMAKE_SOURCE_DIR}/PARAM
-export BONDPAR=$DD/bond.parm
+export BONDPAR=$DD/${UNRES_BONDPAR}
 export THETPAR=$DD/thetaml.5parm
 export ROTPAR=$DD/scgauss.parm
 export TORPAR=$DD/torsion_631Gdp.parm