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ctest wham and cluster_wham correction
authorCezary Czaplewski <czarek@chem.univ.gda.pl>
Thu, 24 Mar 2016 00:47:33 +0000 (01:47 +0100)
committerCezary Czaplewski <czarek@chem.univ.gda.pl>
Thu, 24 Mar 2016 00:47:33 +0000 (01:47 +0100)
ctest/1L2Y_MD000.cx [deleted file] patch | blob | history
ctest/1L2Y_clust.inp patch | blob | history
ctest/1L2Y_remd_MD000.cx [new file with mode: 0644] patch | blob
ctest/1L2Y_wham.cx patch | blob | history
ctest/1L2Y_wham.inp patch | blob | history
source/wham/src-M/CMakeLists.txt patch | blob | history
source/wham/src/CMakeLists.txt patch | blob | history

diff --git a/ctest/1L2Y_MD000.cx b/ctest/1L2Y_MD000.cx
deleted file mode 100644 (file)
index 9b674f7..0000000
Binary files a/ctest/1L2Y_MD000.cx and /dev/null differ
diff --git a/ctest/1L2Y_clust.inp b/ctest/1L2Y_clust.inp
index ef80c72..a08fcb8 100644 (file)
--- a/ctest/1L2Y_clust.inp
+++ b/ctest/1L2Y_clust.inp
@@ -2,7 +2,7 @@
 nres=22 n_ene=18 ncut=1 cutoff=-58.0   pdbref rescale=2 PRINT_CART PDBOUT=1    &
 iopt=1 temper=280 one_letter
 WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954              &
-WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
 WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
 WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25                                        &
 CUTOFF=7.00000 WCORR4=0.00000
diff --git a/ctest/1L2Y_remd_MD000.cx b/ctest/1L2Y_remd_MD000.cx
new file mode 100644 (file)
index 0000000..94b3316
Binary files /dev/null and b/ctest/1L2Y_remd_MD000.cx differ
diff --git a/ctest/1L2Y_wham.cx b/ctest/1L2Y_wham.cx
index f2172bb..0287dfb 100644 (file)
Binary files a/ctest/1L2Y_wham.cx and b/ctest/1L2Y_wham.cx differ
diff --git a/ctest/1L2Y_wham.inp b/ctest/1L2Y_wham.inp
index 271c1d6..96c2309 100644 (file)
--- a/ctest/1L2Y_wham.inp
+++ b/ctest/1L2Y_wham.inp
@@ -4,54 +4,30 @@ nres=22 one_letter
 XNLYIQWLKDGGPSSGRPPPSX
 0
 WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954              &
-WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
 WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
 WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25                                        &
 CUTOFF=7.00000 WCORR4=0.00000
 
-NT=20 replica read_iset
-NR=1  TEMP= 200.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
-NR=1  TEMP= 210.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
-NR=1  TEMP= 220.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
-NR=1  TEMP= 230.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
+NT=8 replica read_iset
 NR=1  TEMP= 240.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
 KH= 0.0   Q0= 0.0
-NR=1  TEMP= 250.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
 NR=1  TEMP= 260.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
 KH= 0.0   Q0= 0.0
-NR=1  TEMP= 270.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
 NR=1  TEMP= 280.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
 KH= 0.0   Q0= 0.0
-NR=1  TEMP= 290.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
 NR=1  TEMP= 300.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
 KH= 0.0   Q0= 0.0
-NR=1  TEMP= 310.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
 NR=1  TEMP= 320.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
 KH= 0.0   Q0= 0.0
-NR=1  TEMP= 330.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
 NR=1  TEMP= 340.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
 KH= 0.0   Q0= 0.0
-NR=1  TEMP= 350.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
 NR=1  TEMP= 360.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
 KH= 0.0   Q0= 0.0
-NR=1  TEMP= 370.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
-NR=1  TEMP= 380.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
 NR=1  TEMP= 390.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
 KH= 0.0   Q0= 0.0
-nfile_cx=1 rec_start=401 rec_end=500 totraj=40
-1L2Y_MD000
+nfile_cx=1 rec_start=11 rec_end=200 totraj=8
+1L2Y_remd_MD000
 CUTOFF_UP=8.0 CUTOFF_LOW=4.0 NLEVEL=-2 PDBREF                                  &
 SPLIT_BET=1 NC_FRAC_HEL=0.7 NC_FRAC_BET=0.5 NC_FRAC_PAIR=0.5 NSHIFT_PAIR=3     &
 CONT_PAIR=1 NC_FRAC_PAIR=0.5 RMS_PAIR=0
diff --git a/source/wham/src-M/CMakeLists.txt b/source/wham/src-M/CMakeLists.txt
index 61f47f5..1a29d77 100644 (file)
--- a/source/wham/src-M/CMakeLists.txt
+++ b/source/wham/src-M/CMakeLists.txt
@@ -290,7 +290,7 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_MD000.cx
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
diff --git a/source/wham/src/CMakeLists.txt b/source/wham/src/CMakeLists.txt
index e256f07..5635fc7 100644 (file)
--- a/source/wham/src/CMakeLists.txt
+++ b/source/wham/src/CMakeLists.txt
@@ -290,7 +290,7 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
-FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_MD000.cx
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
UNRESPACK 3.x