1) added ctests for xdrf2pdb-m 2) cleanup

diff --git a/ctest/1L2Y_MREMD_MD000.cx b/ctest/1L2Y_MREMD_MD000.cx
new file mode 100644 (file)
index 0000000..672858c
Binary files /dev/null and b/ctest/1L2Y_MREMD_MD000.cx differ

diff --git a/ctest/1L2Yone.seq b/ctest/1L2Yone.seq
new file mode 100644 (file)
index 0000000..8c76511
--- /dev/null
+++ b/ctest/1L2Yone.seq
@@ -0,0 +1,2 @@
+D   ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+SER D

diff --git a/ctest/1L2Ythree.seq b/ctest/1L2Ythree.seq
new file mode 100644 (file)
index 0000000..8c76511
--- /dev/null
+++ b/ctest/1L2Ythree.seq
@@ -0,0 +1,2 @@
+D   ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+SER D

diff --git a/ctest/1LE1_mremd_MD000.cx b/ctest/1LE1_mremd_MD000.cx
deleted file mode 100644 (file)
index 4cabd92..0000000
Binary files a/ctest/1LE1_mremd_MD000.cx and /dev/null differ

diff --git a/ctest/ala10one.seq b/ctest/ala10one.seq
new file mode 100644 (file)
index 0000000..da4b697
--- /dev/null
+++ b/ctest/ala10one.seq
@@ -0,0 +1 @@
+XAAAAAAAAAAX
\ No newline at end of file

diff --git a/ctest/ala10three.seq b/ctest/ala10three.seq
new file mode 100644 (file)
index 0000000..314f4ba
--- /dev/null
+++ b/ctest/ala10three.seq
@@ -0,0 +1 @@
+D   Ala Ala Ala Ala Ala Ala Ala Ala Ala Ala D  
\ No newline at end of file

diff --git a/source/xdrfpdb/src/CMakeLists.txt b/source/xdrfpdb/src/CMakeLists.txt
index 962d7fa..fbe654c 100644 (file)
--- a/source/xdrfpdb/src/CMakeLists.txt
+++ b/source/xdrfpdb/src/CMakeLists.txt
@@ -92,23 +92,34 @@ target_link_libraries( xdrf2ang xdrf )
 
 
 # Create files needed for tests
- 
-file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10one.seq
-"XAAAAAAAAAAX"
-)
 
-file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10three.seq
-"D   Ala Ala Ala Ala Ala Ala Ala Ala Ala Ala D  "
-)
+file(  COPY ${CMAKE_SOURCE_DIR}/ctest/ala10one.seq
+       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+file(  COPY ${CMAKE_SOURCE_DIR}/ctest/ala10three.seq 
+       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+file(  COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Yone.seq
+       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+file(  COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Ythree.seq
+       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
 file(  COPY ${CMAKE_SOURCE_DIR}/ctest/ala10MD.cx 
        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
+file(  COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_MREMD_MD000.cx 
+       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
 
 # Test xdrf2pdb 
 add_test(NAME XDRF2PDB-one   COMMAND xdrf2pdb one ala10one.seq ala10MD.cx )
 add_test(NAME XDRF2PDB-three COMMAND xdrf2pdb three ala10three.seq ala10MD.cx )
 
+# Test xdrf2pdb-m
+add_test(NAME XDRF2PDB-M-one   COMMAND xdrf2pdb-m one 1L2Yone.seq 1L2Y_MREMD_MD000.cx 32 30 )
+add_test(NAME XDRF2PDB-M-three COMMAND xdrf2pdb-m three 1L2Ythree.seq 1L2Y_MREMD_MD000.cx 32 30 )
+
 # Test xdrf2ang
 add_test(NAME XDRF2ANG-one   COMMAND xdrf2ang one ala10one.seq ala10MD.cx )
 add_test(NAME XDRF2ANG-three COMMAND xdrf2ang three ala10three.seq ala10MD.cx )

diff --git a/source/xdrfpdb/src/xdrf/ftocstr.o b/source/xdrfpdb/src/xdrf/ftocstr.o
deleted file mode 100644 (file)
index f0102ea..0000000
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diff --git a/source/xdrfpdb/src/xdrf/libxdrf.a b/source/xdrfpdb/src/xdrf/libxdrf.a
deleted file mode 100644 (file)
index 9afbf43..0000000
Binary files a/source/xdrfpdb/src/xdrf/libxdrf.a and /dev/null differ

diff --git a/source/xdrfpdb/src/xdrf/libxdrf.o b/source/xdrfpdb/src/xdrf/libxdrf.o
deleted file mode 100644 (file)
index 1f81ca3..0000000
Binary files a/source/xdrfpdb/src/xdrf/libxdrf.o and /dev/null differ