ctest csa for E0LL2Y

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

diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt
index 6a2b415..53337fe 100644 (file)
--- a/source/unres/src_CSA/CMakeLists.txt
+++ b/source/unres/src_CSA/CMakeLists.txt
@@ -321,6 +321,69 @@ FILE(      COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 )
 endif(UNRES_CSA_FF STREQUAL "4P")
 
+if(UNRES_CSA_FF STREQUAL "E0LL2Y")
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+        FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+
+#=========================================
+#  test_csa_E0LL2Y.sh
+#=========================================
+
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
+"#!/bin/sh
+export POT=GB
+export FGPROCS=1
+export PREFIX=$1
+#-----------------------------------------------------------------------------
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
+#-----------------------------------------------------------------------------
+DD=${CMAKE_SOURCE_DIR}/PARAM
+export BONDPAR=$DD/bond_AM1.parm
+export THETPAR=$DD/theta_abinitio.parm
+export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
+export THETPARPDB=$DD/thetaml.5parm   
+export ROTPARPDB=$DD/scgauss.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/scinter_$POT.parm
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+#export SCCORPAR=$DD/rotcorr_AM1.parm
+export SCCORPAR=$DD/sccor_am1_pawel.dat
+export SCPPAR=$DD/scp.parm
+export PATTERN=$DD/patterns.cart
+export PRINT_PARM=NO
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+$UNRES_BIN
+./csa_energy_check.sh $1
+")
+
+#
+# File permissions workaround
+#
+FILE(  COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
+       DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+       FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
+
+
+
 # Add tests
 
 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
@@ -336,4 +399,9 @@ if(UNRES_CSA_FF STREQUAL "4P")
     add_test(NAME UNRES_CSA_local COMMAND mpiexec ${boot_lam} -np 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
 endif(UNRES_CSA_FF STREQUAL "4P")
 
+if(UNRES_CSA_FF STREQUAL "E0LL2Y")
+    add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND mpiexec ${boot_lam} -np 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
+    add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND mpiexec ${boot_lam} -np 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
+endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
+