X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD_DFA%2FCMakeLists.txt;h=3dfd3e7301c31627143033ca5c65c8e287d88c16;hb=6864b7c4d26e67b2e26c5d3f4ecf5245474d0886;hp=3e45fa9b4ed04787c7d3f2c09bedb9528dfa3ac6;hpb=5c1e173896f8f748b0fa884596b21f1776633ea6;p=unres.git

diff --git a/source/unres/src_MD_DFA/CMakeLists.txt b/source/unres/src_MD_DFA/CMakeLists.txt
index 3e45fa9..3dfd3e7 100644
--- 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)