X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres-dock%2FCMakeLists.txt;h=ca2723f67530e7259c171e7e3940920a27e3b8e6;hb=59be9794bde14291abe01fcdc62da623d4463042;hp=8d02ec19cf736ed75939b2271f37b3ab12ead8f5;hpb=2c2324452b07ec57eb74665622a00667ec8f865e;p=unres.git

diff --git a/source/unres-dock/CMakeLists.txt b/source/unres-dock/CMakeLists.txt
index 8d02ec1..ca2723f 100644
--- a/source/unres-dock/CMakeLists.txt
+++ b/source/unres-dock/CMakeLists.txt
@@ -52,10 +52,24 @@ install(TARGETS UNRES_DOCK_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres-dock)
 
 if(UNRES_WITH_MPI)
 
+  set(DFA "")
+  set(HCD-5D "")
+  if(UNRES_DFA)
+   set(DFA "_DFA")
+  endif()
+  if(UNRES_5D)
+   set(HCD-5D "_HCD-5D")
+  endif()
+
+   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
+   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
+   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
+
+
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
 "#!/bin/sh
 
-${mpiexec} ${boot_lam} ${np} 1 ../../bin/generator $1 $2 0 8 -991234
+${mpiexec} ${boot_lam} ${np} 1 ../../bin/generator $1 $2 0 8 -991231
 cat 2WFU_A.pdb > plik1ter.pdb
 echo TER >>  plik1ter.pdb 
 cat 2WFU_B.pdb >> plik1ter.pdb
@@ -63,8 +77,8 @@ cat 2WFU_B.pdb >> plik1ter.pdb
 pdb=`ls model??.pdb |wc -w`
 sco=`ls template??.sco |wc -w`
 
-if [ "$pdb" = "8" ] && [ "$sco" = "8" ]; then
-  echo "8 starting models generated"
+if [ $pdb = 8 ] && [ $sco = 8 ]; then
+  echo '8 starting models generated'
 else
   exit 1
 fi
@@ -81,15 +95,6 @@ FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock/
       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 
-   if (UNRES_5D)
-   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-   else()
-   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
-   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
-   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
-   endif()
 
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 "#!/bin/sh
@@ -213,7 +218,7 @@ FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 
 
     add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
-    add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 1 8 )
+    add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 2 16 )
     add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
     add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
 
@@ -223,16 +228,6 @@ FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
    FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock_newcorr/
       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 
-   if (UNRES_5D)
-   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
-   else()
-   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
-   set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
-   set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
-   endif()
-
 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 "#!/bin/sh
 export POT=GB
@@ -355,7 +350,7 @@ FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 
 
     add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
-    add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 1 8 )
+    add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 2 16 )
     add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
     add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )