From 2fe696bc0458ea72b7e8a2e9a747b9377c768c1b Mon Sep 17 00:00:00 2001
From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Fri, 27 Mar 2020 01:53:17 +0100
Subject: [PATCH] ctest dock srun

---
 ctest/dock_newcorr/test_mpi_DOCK.sh |   17 -----------------
 source/unres-dock/CMakeLists.txt    |   25 +++++++++++++++++++++++++
 2 files changed, 25 insertions(+), 17 deletions(-)
 delete mode 100755 ctest/dock_newcorr/test_mpi_DOCK.sh

diff --git a/ctest/dock_newcorr/test_mpi_DOCK.sh b/ctest/dock_newcorr/test_mpi_DOCK.sh
deleted file mode 100755
index 58788b2..0000000
--- a/ctest/dock_newcorr/test_mpi_DOCK.sh
+++ /dev/null
@@ -1,17 +0,0 @@
-#!/bin/sh
-
-../../bin/generator $1 $2 0 8 -991234
-cat 2WFU_A.pdb > plik1ter.pdb
-echo TER >>  plik1ter.pdb 
-cat 2WFU_B.pdb >> plik1ter.pdb
-
-pdb=`ls model??.pdb |wc -w`
-sco=`ls template??.sco |wc -w`
-
-if [ "$pdb" = "8" ] && [ "$sco" = "8" ]; then
-  echo "8 starting models generated"
-else
-  exit 1
-fi
-
-  
\ No newline at end of file
diff --git a/source/unres-dock/CMakeLists.txt b/source/unres-dock/CMakeLists.txt
index a6dced8..8d02ec1 100644
--- a/source/unres-dock/CMakeLists.txt
+++ b/source/unres-dock/CMakeLists.txt
@@ -51,6 +51,31 @@ install(TARGETS UNRES_DOCK_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres-dock)
 
 
 if(UNRES_WITH_MPI)
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
+"#!/bin/sh
+
+${mpiexec} ${boot_lam} ${np} 1 ../../bin/generator $1 $2 0 8 -991234
+cat 2WFU_A.pdb > plik1ter.pdb
+echo TER >>  plik1ter.pdb 
+cat 2WFU_B.pdb >> plik1ter.pdb
+
+pdb=`ls model??.pdb |wc -w`
+sco=`ls template??.sco |wc -w`
+
+if [ "$pdb" = "8" ] && [ "$sco" = "8" ]; then
+  echo "8 starting models generated"
+else
+  exit 1
+fi
+")
+
+FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
+	DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+	FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+
   if(UNRES_MD_FF STREQUAL "E0LL2Y")
 
   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock/
-- 
1.7.9.5