fix for MD tests in E0LL2Y FF

[unres.git] / source / unres / src_MD_DFA / CMakeLists.txt

diff --git a/source/unres/src_MD_DFA/CMakeLists.txt b/source/unres/src_MD_DFA/CMakeLists.txt
index 3e45fa9..3dfd3e7 100644 (file)
--- a/source/unres/src_MD_DFA/CMakeLists.txt
+++ b/source/unres/src_MD_DFA/CMakeLists.txt
@@ -317,6 +317,13 @@ target_link_libraries( UNRES_BIN-MD-DFA 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 ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 "#!/bin/sh
@@ -326,7 +333,7 @@ export PREFIX=ala10
 UNRES_BIN=./${UNRES_BIN}
 #-----------------------------------------------------------------------------
 DD=${CMAKE_SOURCE_DIR}/PARAM
-export BONDPAR=$DD/bond.parm
+export BONDPAR=$DD/i${UNRES_BONDPAR}
 export THETPAR=$DD/thetaml.5parm
 export ROTPAR=$DD/scgauss.parm
 export TORPAR=$DD/torsion_631Gdp.parm
@@ -384,12 +391,12 @@ XAAAAAAAAAAX
 
 if(NOT UNRES_WITH_MPI)
                   
-  add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+  add_test(NAME UNRES_MD_DFA_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 
 else(NOT UNRES_WITH_MPI)
 
 
-  add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+  add_test(NAME UNRES_MD_DFA_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 
 endif(NOT UNRES_WITH_MPI)