ctest wham

[unres.git] / source / wham / src-M-SAXS-homology / CMakeLists.txt

diff --git a/source/wham/src-M-SAXS-homology/CMakeLists.txt b/source/wham/src-M-SAXS-homology/CMakeLists.txt
index 18f19d0..7cf1c93 100644 (file)
--- a/source/wham/src-M-SAXS-homology/CMakeLists.txt
+++ b/source/wham/src-M-SAXS-homology/CMakeLists.txt
@@ -146,7 +146,7 @@ if(UNRES_MD_FF STREQUAL "GAB" )
 #=========================================
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
+  set(CPPFLAGS "PROCOR  -DSPLITELE " )
 elseif(UNRES_MD_FF STREQUAL "4P")
   set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
@@ -154,7 +154,7 @@ endif(UNRES_MD_FF STREQUAL "GAB")
 #=========================================
 # Additional flags
 #=========================================
-set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN")
+set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM")
 
 if(UNRES_DFA)
  set(CPPFLAGS "${CPPFLAGS} -DDFA")
@@ -357,14 +357,9 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y_dfa.sh
 "#!/bin/sh
 export POT=GB
-export INPUT=$1
-export INTIN=dfa_wham
-export OUTPUT=dfa_clust
-export PDB=CART
-export COORD=CX
-export PRINTCOOR=PRINT_PDB
+export PREFIX=$1
 #-----------------------------------------------------------------------------
-WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${WHAM_M_BIN}
+WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 #-----------------------------------------------------------------------------
 DD=${CMAKE_SOURCE_DIR}/PARAM
 export BONDPAR=$DD/bond_AM1_ext_dum.parm
@@ -387,7 +382,7 @@ export SCRATCHDIR=.
 #-----------------------------------------------------------------------------
 echo CTEST_FULL_OUTPUT
 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN 
-./cluster_wham_check.sh $1 
+./wham_check.sh $1 
 ")
 
 FILE(  COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y_dfa.sh