From 514acc24918965ea0210f5445224d7e48fcf5042 Mon Sep 17 00:00:00 2001
From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sun, 15 Mar 2020 09:10:31 +0100
Subject: [PATCH] ctest wham

---
 ctest/dfa/dfa_wham.inp                         |    2 +-
 ctest/wham_check.sh                            |    2 +-
 source/wham/src-M-SAXS-homology/CMakeLists.txt |   15 +++++----------
 3 files changed, 7 insertions(+), 12 deletions(-)

diff --git a/ctest/dfa/dfa_wham.inp b/ctest/dfa/dfa_wham.inp
index de0dde2..5461a81 100644
--- a/ctest/dfa/dfa_wham.inp
+++ b/ctest/dfa/dfa_wham.inp
@@ -1,4 +1,4 @@
-SEED=-3059743 n_ene=26 isampl=1  nparmset=1 nq=1                 einicheck=1   &
+SEED=-3059743          isampl=1  nparmset=1 nq=1                 einicheck=1   &
 rescale=2 ensembles=0 cxfile delta=0.02 nslice=1 CONSTR_HOMOL=8
 WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0                                       &
 nres=77 one_letter
diff --git a/ctest/wham_check.sh b/ctest/wham_check.sh
index 79d9614..40a7bfe 100644
--- a/ctest/wham_check.sh
+++ b/ctest/wham_check.sh
@@ -13,7 +13,7 @@ if [ ! -f $file ]; then
 fi
 
 error=0
-max=`awk '{print $1,$7*1}' $file | sort -n -k 2 | awk 'END{print $1}'`
+max=`awk '{printf "%s %10.4f \n",$1,$7*1}' $file | sort -n -k 2 | awk 'END{print $1}'`
 echo 'T of max Cv(T) ' $max
 rms=`awk '{if ($1<260) {a=a+$5;n++}}END{print a/n}' $file`
 echo 'average rms for T<260 ' $rms
diff --git a/source/wham/src-M-SAXS-homology/CMakeLists.txt b/source/wham/src-M-SAXS-homology/CMakeLists.txt
index 18f19d0..7cf1c93 100644
--- a/source/wham/src-M-SAXS-homology/CMakeLists.txt
+++ b/source/wham/src-M-SAXS-homology/CMakeLists.txt
@@ -146,7 +146,7 @@ if(UNRES_MD_FF STREQUAL "GAB" )
 #=========================================
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR  -DSPLITELE -DSCCORPDB" )
+  set(CPPFLAGS "PROCOR  -DSPLITELE " )
 elseif(UNRES_MD_FF STREQUAL "4P")
   set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
@@ -154,7 +154,7 @@ endif(UNRES_MD_FF STREQUAL "GAB")
 #=========================================
 # Additional flags
 #=========================================
-set(CPPFLAGS "${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 
-- 
1.7.9.5