From: Cezary Czaplewski Date: Sun, 22 Mar 2020 00:18:01 +0000 (+0100) Subject: ctest dfa X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=b0b2c84acad12a1d979380324a23283282aaa48a ctest dfa --- diff --git a/CMakeLists.txt b/CMakeLists.txt index 7293cb7..b060364 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -196,4 +196,7 @@ add_subdirectory(source/cluster/unres/src) #add_subdirectory(source/xdrfpdb/src) add_subdirectory(source/xdrfpdb/src-M) #add_subdirectory(source/maxlik/src_CSA) + +if(NOT UNRES_DFA) add_subdirectory(source/unres-dock) +endif(NOT UNRES_DFA) diff --git a/ctest/dfa/checkgrad_dfa.inp b/ctest/dfa/checkgrad_dfa.inp index 31789a3..d9cd09d 100644 --- a/ctest/dfa/checkgrad_dfa.inp +++ b/ctest/dfa/checkgrad_dfa.inp @@ -1,6 +1,6 @@ dfa checkgrad cart SEED=-3059743 rescale_mode=2 one_letter PDBSTART timlim=2800.0 & -CONSTR_HOMOL=8 PDBREF REFSTR checkgrad cart +CONSTR_HOMOL=8 PDBREF REFSTR checkgrad cart delta=1.0e-4 WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & 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 & diff --git a/ctest/dfa/dfa_wham.cx b/ctest/dfa/dfa_wham.cx index 1633100..efb2ac3 100644 Binary files a/ctest/dfa/dfa_wham.cx and b/ctest/dfa/dfa_wham.cx differ diff --git a/ctest/dfa/remd_dfa.inp b/ctest/dfa/remd_dfa.inp index 3c61a12..33a2234 100644 --- a/ctest/dfa/remd_dfa.inp +++ b/ctest/dfa/remd_dfa.inp @@ -3,7 +3,7 @@ SEED=-3059743 RE rescale_mode=2 one_letter PDBSTART timlim=2800.0 & CONSTR_HOMOL=8 PDBREF REFSTR nstep=10000 dt=0.10 ntwe=100 ntwx=100 lang=0 tbf tau_bath=1 t_bath=300 & damax=20.0 EDRIFTMAX=20.0 reset_moment=100 reset_vel=100 PRINT_COMPON & -preminim cart +preminim cart read_minim_par maxfun=100 nrep=8 nstex=100 tlist mlist traj1file rest1file sync nsyn=100 240 260 280 300 320 340 360 390 diff --git a/ctest/dfa/remd_dfa_MD000.cx b/ctest/dfa/remd_dfa_MD000.cx index 5a46885..22a5263 100644 Binary files a/ctest/dfa/remd_dfa_MD000.cx and b/ctest/dfa/remd_dfa_MD000.cx differ diff --git a/ctest/dfa/template01.sco b/ctest/dfa/template01.sco index 2a5d3f4..e93c26d 100644 --- a/ctest/dfa/template01.sco +++ b/ctest/dfa/template01.sco @@ -1,75 +1,75 @@ -1 1.0 1.0 0 -2 1.0 1.0 0 -3 1.0 1.0 0 -4 1.0 0.2 1 -5 1.0 0.2 1 -6 1.0 0.2 1 -7 1.0 0.2 1 -8 1.0 0.2 1 -9 1.0 0.2 1 -10 1.0 0.2 1 -11 1.0 0.2 1 -12 1.0 1.0 0 -13 1.0 1.0 0 -14 1.0 1.0 0 -15 1.0 1.0 0 -16 1.0 1.0 0 -17 1.0 1.0 0 -18 1.0 1.0 0 -19 1.0 1.0 0 -20 1.0 0.2 2 -21 1.0 0.2 2 -22 1.0 0.2 2 -23 1.0 0.2 2 -24 1.0 0.2 2 -25 1.0 0.2 2 -26 1.0 0.2 2 -27 1.0 0.2 2 -28 1.0 0.2 2 -29 1.0 0.2 2 -30 1.0 0.2 2 -31 1.0 0.2 2 -32 1.0 0.2 2 -33 1.0 0.2 2 -34 1.0 0.2 2 -35 1.0 0.2 2 -36 1.0 0.2 2 -37 1.0 0.2 2 -38 1.0 0.2 2 -39 1.0 0.2 2 -40 1.0 0.2 2 -41 1.0 0.2 2 -42 1.0 0.2 2 -43 1.0 0.2 2 -44 1.0 0.2 2 -45 1.0 0.2 2 -46 1.0 0.2 2 -47 1.0 0.2 2 -48 1.0 0.2 2 -49 1.0 0.2 2 -50 1.0 0.2 2 -51 1.0 1.0 0 -52 1.0 1.0 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+39 1.0 0.2 0.2 2 +40 1.0 0.2 0.2 2 +41 1.0 0.2 0.2 2 +42 1.0 0.2 0.2 2 +43 1.0 0.2 0.2 2 +44 1.0 0.2 0.2 2 +45 1.0 0.2 0.2 2 +46 1.0 0.2 0.2 2 +47 1.0 0.2 0.2 2 +48 1.0 0.2 0.2 2 +49 1.0 0.2 0.2 2 +50 1.0 0.2 0.2 2 +51 1.0 1.0 1.0 0 +52 1.0 1.0 1.0 0 +53 1.0 1.0 1.0 0 +54 1.0 1.0 1.0 0 +55 1.0 1.0 1.0 0 +56 1.0 1.0 1.0 0 +57 1.0 0.2 0.2 3 +58 1.0 0.2 0.2 3 +59 1.0 0.2 0.2 3 +60 1.0 0.2 0.2 3 +61 1.0 0.2 0.2 3 +62 1.0 0.2 0.2 3 +63 1.0 0.2 0.2 3 +64 1.0 0.2 0.2 3 +65 1.0 0.2 0.2 3 +66 1.0 0.2 0.2 3 +67 1.0 1.0 1.0 0 +68 1.0 1.0 1.0 0 +69 1.0 1.0 1.0 0 +70 1.0 1.0 1.0 0 +71 1.0 1.0 1.0 0 +72 1.0 1.0 1.0 0 +73 1.0 1.0 1.0 0 +74 1.0 1.0 1.0 0 +75 1.0 1.0 1.0 0 diff --git a/ctest/dfa/template02.sco b/ctest/dfa/template02.sco index 2a5d3f4..e93c26d 100644 --- a/ctest/dfa/template02.sco +++ b/ctest/dfa/template02.sco @@ -1,75 +1,75 @@ -1 1.0 1.0 0 -2 1.0 1.0 0 -3 1.0 1.0 0 -4 1.0 0.2 1 -5 1.0 0.2 1 -6 1.0 0.2 1 -7 1.0 0.2 1 -8 1.0 0.2 1 -9 1.0 0.2 1 -10 1.0 0.2 1 -11 1.0 0.2 1 -12 1.0 1.0 0 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0.2 3 +64 1.0 0.2 0.2 3 +65 1.0 0.2 0.2 3 +66 1.0 0.2 0.2 3 +67 1.0 1.0 1.0 0 +68 1.0 1.0 1.0 0 +69 1.0 1.0 1.0 0 +70 1.0 1.0 1.0 0 +71 1.0 1.0 1.0 0 +72 1.0 1.0 1.0 0 +73 1.0 1.0 1.0 0 +74 1.0 1.0 1.0 0 +75 1.0 1.0 1.0 0 diff --git a/ctest/dfa/template03.sco b/ctest/dfa/template03.sco index 2a5d3f4..e93c26d 100644 --- a/ctest/dfa/template03.sco +++ b/ctest/dfa/template03.sco @@ -1,75 +1,75 @@ -1 1.0 1.0 0 -2 1.0 1.0 0 -3 1.0 1.0 0 -4 1.0 0.2 1 -5 1.0 0.2 1 -6 1.0 0.2 1 -7 1.0 0.2 1 -8 1.0 0.2 1 -9 1.0 0.2 1 -10 1.0 0.2 1 -11 1.0 0.2 1 -12 1.0 1.0 0 -13 1.0 1.0 0 -14 1.0 1.0 0 -15 1.0 1.0 0 -16 1.0 1.0 0 -17 1.0 1.0 0 -18 1.0 1.0 0 -19 1.0 1.0 0 -20 1.0 0.2 2 -21 1.0 0.2 2 -22 1.0 0.2 2 -23 1.0 0.2 2 -24 1.0 0.2 2 -25 1.0 0.2 2 -26 1.0 0.2 2 -27 1.0 0.2 2 -28 1.0 0.2 2 -29 1.0 0.2 2 -30 1.0 0.2 2 -31 1.0 0.2 2 -32 1.0 0.2 2 -33 1.0 0.2 2 -34 1.0 0.2 2 -35 1.0 0.2 2 -36 1.0 0.2 2 -37 1.0 0.2 2 -38 1.0 0.2 2 -39 1.0 0.2 2 -40 1.0 0.2 2 -41 1.0 0.2 2 -42 1.0 0.2 2 -43 1.0 0.2 2 -44 1.0 0.2 2 -45 1.0 0.2 2 -46 1.0 0.2 2 -47 1.0 0.2 2 -48 1.0 0.2 2 -49 1.0 0.2 2 -50 1.0 0.2 2 -51 1.0 1.0 0 -52 1.0 1.0 0 -53 1.0 1.0 0 -54 1.0 1.0 0 -55 1.0 1.0 0 -56 1.0 1.0 0 -57 1.0 0.2 3 -58 1.0 0.2 3 -59 1.0 0.2 3 -60 1.0 0.2 3 -61 1.0 0.2 3 -62 1.0 0.2 3 -63 1.0 0.2 3 -64 1.0 0.2 3 -65 1.0 0.2 3 -66 1.0 0.2 3 -67 1.0 1.0 0 -68 1.0 1.0 0 -69 1.0 1.0 0 -70 1.0 1.0 0 -71 1.0 1.0 0 -72 1.0 1.0 0 -73 1.0 1.0 0 -74 1.0 1.0 0 -75 1.0 1.0 0 +1 1.0 1.0 1.0 0 +2 1.0 1.0 1.0 0 +3 1.0 1.0 1.0 0 +4 1.0 0.2 0.2 1 +5 1.0 0.2 0.2 1 +6 1.0 0.2 0.2 1 +7 1.0 0.2 0.2 1 +8 1.0 0.2 0.2 1 +9 1.0 0.2 0.2 1 +10 1.0 0.2 0.2 1 +11 1.0 0.2 0.2 1 +12 1.0 1.0 1.0 0 +13 1.0 1.0 1.0 0 +14 1.0 1.0 1.0 0 +15 1.0 1.0 1.0 0 +16 1.0 1.0 1.0 0 +17 1.0 1.0 1.0 0 +18 1.0 1.0 1.0 0 +19 1.0 1.0 1.0 0 +20 1.0 0.2 0.2 2 +21 1.0 0.2 0.2 2 +22 1.0 0.2 0.2 2 +23 1.0 0.2 0.2 2 +24 1.0 0.2 0.2 2 +25 1.0 0.2 0.2 2 +26 1.0 0.2 0.2 2 +27 1.0 0.2 0.2 2 +28 1.0 0.2 0.2 2 +29 1.0 0.2 0.2 2 +30 1.0 0.2 0.2 2 +31 1.0 0.2 0.2 2 +32 1.0 0.2 0.2 2 +33 1.0 0.2 0.2 2 +34 1.0 0.2 0.2 2 +35 1.0 0.2 0.2 2 +36 1.0 0.2 0.2 2 +37 1.0 0.2 0.2 2 +38 1.0 0.2 0.2 2 +39 1.0 0.2 0.2 2 +40 1.0 0.2 0.2 2 +41 1.0 0.2 0.2 2 +42 1.0 0.2 0.2 2 +43 1.0 0.2 0.2 2 +44 1.0 0.2 0.2 2 +45 1.0 0.2 0.2 2 +46 1.0 0.2 0.2 2 +47 1.0 0.2 0.2 2 +48 1.0 0.2 0.2 2 +49 1.0 0.2 0.2 2 +50 1.0 0.2 0.2 2 +51 1.0 1.0 1.0 0 +52 1.0 1.0 1.0 0 +53 1.0 1.0 1.0 0 +54 1.0 1.0 1.0 0 +55 1.0 1.0 1.0 0 +56 1.0 1.0 1.0 0 +57 1.0 0.2 0.2 3 +58 1.0 0.2 0.2 3 +59 1.0 0.2 0.2 3 +60 1.0 0.2 0.2 3 +61 1.0 0.2 0.2 3 +62 1.0 0.2 0.2 3 +63 1.0 0.2 0.2 3 +64 1.0 0.2 0.2 3 +65 1.0 0.2 0.2 3 +66 1.0 0.2 0.2 3 +67 1.0 1.0 1.0 0 +68 1.0 1.0 1.0 0 +69 1.0 1.0 1.0 0 +70 1.0 1.0 1.0 0 +71 1.0 1.0 1.0 0 +72 1.0 1.0 1.0 0 +73 1.0 1.0 1.0 0 +74 1.0 1.0 1.0 0 +75 1.0 1.0 1.0 0 diff --git a/ctest/dfa/template04.sco b/ctest/dfa/template04.sco index 2a5d3f4..e93c26d 100644 --- a/ctest/dfa/template04.sco +++ b/ctest/dfa/template04.sco @@ -1,75 +1,75 @@ -1 1.0 1.0 0 -2 1.0 1.0 0 -3 1.0 1.0 0 -4 1.0 0.2 1 -5 1.0 0.2 1 -6 1.0 0.2 1 -7 1.0 0.2 1 -8 1.0 0.2 1 -9 1.0 0.2 1 -10 1.0 0.2 1 -11 1.0 0.2 1 -12 1.0 1.0 0 -13 1.0 1.0 0 -14 1.0 1.0 0 -15 1.0 1.0 0 -16 1.0 1.0 0 -17 1.0 1.0 0 -18 1.0 1.0 0 -19 1.0 1.0 0 -20 1.0 0.2 2 -21 1.0 0.2 2 -22 1.0 0.2 2 -23 1.0 0.2 2 -24 1.0 0.2 2 -25 1.0 0.2 2 -26 1.0 0.2 2 -27 1.0 0.2 2 -28 1.0 0.2 2 -29 1.0 0.2 2 -30 1.0 0.2 2 -31 1.0 0.2 2 -32 1.0 0.2 2 -33 1.0 0.2 2 -34 1.0 0.2 2 -35 1.0 0.2 2 -36 1.0 0.2 2 -37 1.0 0.2 2 -38 1.0 0.2 2 -39 1.0 0.2 2 -40 1.0 0.2 2 -41 1.0 0.2 2 -42 1.0 0.2 2 -43 1.0 0.2 2 -44 1.0 0.2 2 -45 1.0 0.2 2 -46 1.0 0.2 2 -47 1.0 0.2 2 -48 1.0 0.2 2 -49 1.0 0.2 2 -50 1.0 0.2 2 -51 1.0 1.0 0 -52 1.0 1.0 0 -53 1.0 1.0 0 -54 1.0 1.0 0 -55 1.0 1.0 0 -56 1.0 1.0 0 -57 1.0 0.2 3 -58 1.0 0.2 3 -59 1.0 0.2 3 -60 1.0 0.2 3 -61 1.0 0.2 3 -62 1.0 0.2 3 -63 1.0 0.2 3 -64 1.0 0.2 3 -65 1.0 0.2 3 -66 1.0 0.2 3 -67 1.0 1.0 0 -68 1.0 1.0 0 -69 1.0 1.0 0 -70 1.0 1.0 0 -71 1.0 1.0 0 -72 1.0 1.0 0 -73 1.0 1.0 0 -74 1.0 1.0 0 -75 1.0 1.0 0 +1 1.0 1.0 1.0 0 +2 1.0 1.0 1.0 0 +3 1.0 1.0 1.0 0 +4 1.0 0.2 0.2 1 +5 1.0 0.2 0.2 1 +6 1.0 0.2 0.2 1 +7 1.0 0.2 0.2 1 +8 1.0 0.2 0.2 1 +9 1.0 0.2 0.2 1 +10 1.0 0.2 0.2 1 +11 1.0 0.2 0.2 1 +12 1.0 1.0 1.0 0 +13 1.0 1.0 1.0 0 +14 1.0 1.0 1.0 0 +15 1.0 1.0 1.0 0 +16 1.0 1.0 1.0 0 +17 1.0 1.0 1.0 0 +18 1.0 1.0 1.0 0 +19 1.0 1.0 1.0 0 +20 1.0 0.2 0.2 2 +21 1.0 0.2 0.2 2 +22 1.0 0.2 0.2 2 +23 1.0 0.2 0.2 2 +24 1.0 0.2 0.2 2 +25 1.0 0.2 0.2 2 +26 1.0 0.2 0.2 2 +27 1.0 0.2 0.2 2 +28 1.0 0.2 0.2 2 +29 1.0 0.2 0.2 2 +30 1.0 0.2 0.2 2 +31 1.0 0.2 0.2 2 +32 1.0 0.2 0.2 2 +33 1.0 0.2 0.2 2 +34 1.0 0.2 0.2 2 +35 1.0 0.2 0.2 2 +36 1.0 0.2 0.2 2 +37 1.0 0.2 0.2 2 +38 1.0 0.2 0.2 2 +39 1.0 0.2 0.2 2 +40 1.0 0.2 0.2 2 +41 1.0 0.2 0.2 2 +42 1.0 0.2 0.2 2 +43 1.0 0.2 0.2 2 +44 1.0 0.2 0.2 2 +45 1.0 0.2 0.2 2 +46 1.0 0.2 0.2 2 +47 1.0 0.2 0.2 2 +48 1.0 0.2 0.2 2 +49 1.0 0.2 0.2 2 +50 1.0 0.2 0.2 2 +51 1.0 1.0 1.0 0 +52 1.0 1.0 1.0 0 +53 1.0 1.0 1.0 0 +54 1.0 1.0 1.0 0 +55 1.0 1.0 1.0 0 +56 1.0 1.0 1.0 0 +57 1.0 0.2 0.2 3 +58 1.0 0.2 0.2 3 +59 1.0 0.2 0.2 3 +60 1.0 0.2 0.2 3 +61 1.0 0.2 0.2 3 +62 1.0 0.2 0.2 3 +63 1.0 0.2 0.2 3 +64 1.0 0.2 0.2 3 +65 1.0 0.2 0.2 3 +66 1.0 0.2 0.2 3 +67 1.0 1.0 1.0 0 +68 1.0 1.0 1.0 0 +69 1.0 1.0 1.0 0 +70 1.0 1.0 1.0 0 +71 1.0 1.0 1.0 0 +72 1.0 1.0 1.0 0 +73 1.0 1.0 1.0 0 +74 1.0 1.0 1.0 0 +75 1.0 1.0 1.0 0 diff --git a/ctest/dfa/template05.sco b/ctest/dfa/template05.sco index 2a5d3f4..e93c26d 100644 --- a/ctest/dfa/template05.sco +++ b/ctest/dfa/template05.sco @@ -1,75 +1,75 @@ -1 1.0 1.0 0 -2 1.0 1.0 0 -3 1.0 1.0 0 -4 1.0 0.2 1 -5 1.0 0.2 1 -6 1.0 0.2 1 -7 1.0 0.2 1 -8 1.0 0.2 1 -9 1.0 0.2 1 -10 1.0 0.2 1 -11 1.0 0.2 1 -12 1.0 1.0 0 -13 1.0 1.0 0 -14 1.0 1.0 0 -15 1.0 1.0 0 -16 1.0 1.0 0 -17 1.0 1.0 0 -18 1.0 1.0 0 -19 1.0 1.0 0 -20 1.0 0.2 2 -21 1.0 0.2 2 -22 1.0 0.2 2 -23 1.0 0.2 2 -24 1.0 0.2 2 -25 1.0 0.2 2 -26 1.0 0.2 2 -27 1.0 0.2 2 -28 1.0 0.2 2 -29 1.0 0.2 2 -30 1.0 0.2 2 -31 1.0 0.2 2 -32 1.0 0.2 2 -33 1.0 0.2 2 -34 1.0 0.2 2 -35 1.0 0.2 2 -36 1.0 0.2 2 -37 1.0 0.2 2 -38 1.0 0.2 2 -39 1.0 0.2 2 -40 1.0 0.2 2 -41 1.0 0.2 2 -42 1.0 0.2 2 -43 1.0 0.2 2 -44 1.0 0.2 2 -45 1.0 0.2 2 -46 1.0 0.2 2 -47 1.0 0.2 2 -48 1.0 0.2 2 -49 1.0 0.2 2 -50 1.0 0.2 2 -51 1.0 1.0 0 -52 1.0 1.0 0 -53 1.0 1.0 0 -54 1.0 1.0 0 -55 1.0 1.0 0 -56 1.0 1.0 0 -57 1.0 0.2 3 -58 1.0 0.2 3 -59 1.0 0.2 3 -60 1.0 0.2 3 -61 1.0 0.2 3 -62 1.0 0.2 3 -63 1.0 0.2 3 -64 1.0 0.2 3 -65 1.0 0.2 3 -66 1.0 0.2 3 -67 1.0 1.0 0 -68 1.0 1.0 0 -69 1.0 1.0 0 -70 1.0 1.0 0 -71 1.0 1.0 0 -72 1.0 1.0 0 -73 1.0 1.0 0 -74 1.0 1.0 0 -75 1.0 1.0 0 +1 1.0 1.0 1.0 0 +2 1.0 1.0 1.0 0 +3 1.0 1.0 1.0 0 +4 1.0 0.2 0.2 1 +5 1.0 0.2 0.2 1 +6 1.0 0.2 0.2 1 +7 1.0 0.2 0.2 1 +8 1.0 0.2 0.2 1 +9 1.0 0.2 0.2 1 +10 1.0 0.2 0.2 1 +11 1.0 0.2 0.2 1 +12 1.0 1.0 1.0 0 +13 1.0 1.0 1.0 0 +14 1.0 1.0 1.0 0 +15 1.0 1.0 1.0 0 +16 1.0 1.0 1.0 0 +17 1.0 1.0 1.0 0 +18 1.0 1.0 1.0 0 +19 1.0 1.0 1.0 0 +20 1.0 0.2 0.2 2 +21 1.0 0.2 0.2 2 +22 1.0 0.2 0.2 2 +23 1.0 0.2 0.2 2 +24 1.0 0.2 0.2 2 +25 1.0 0.2 0.2 2 +26 1.0 0.2 0.2 2 +27 1.0 0.2 0.2 2 +28 1.0 0.2 0.2 2 +29 1.0 0.2 0.2 2 +30 1.0 0.2 0.2 2 +31 1.0 0.2 0.2 2 +32 1.0 0.2 0.2 2 +33 1.0 0.2 0.2 2 +34 1.0 0.2 0.2 2 +35 1.0 0.2 0.2 2 +36 1.0 0.2 0.2 2 +37 1.0 0.2 0.2 2 +38 1.0 0.2 0.2 2 +39 1.0 0.2 0.2 2 +40 1.0 0.2 0.2 2 +41 1.0 0.2 0.2 2 +42 1.0 0.2 0.2 2 +43 1.0 0.2 0.2 2 +44 1.0 0.2 0.2 2 +45 1.0 0.2 0.2 2 +46 1.0 0.2 0.2 2 +47 1.0 0.2 0.2 2 +48 1.0 0.2 0.2 2 +49 1.0 0.2 0.2 2 +50 1.0 0.2 0.2 2 +51 1.0 1.0 1.0 0 +52 1.0 1.0 1.0 0 +53 1.0 1.0 1.0 0 +54 1.0 1.0 1.0 0 +55 1.0 1.0 1.0 0 +56 1.0 1.0 1.0 0 +57 1.0 0.2 0.2 3 +58 1.0 0.2 0.2 3 +59 1.0 0.2 0.2 3 +60 1.0 0.2 0.2 3 +61 1.0 0.2 0.2 3 +62 1.0 0.2 0.2 3 +63 1.0 0.2 0.2 3 +64 1.0 0.2 0.2 3 +65 1.0 0.2 0.2 3 +66 1.0 0.2 0.2 3 +67 1.0 1.0 1.0 0 +68 1.0 1.0 1.0 0 +69 1.0 1.0 1.0 0 +70 1.0 1.0 1.0 0 +71 1.0 1.0 1.0 0 +72 1.0 1.0 1.0 0 +73 1.0 1.0 1.0 0 +74 1.0 1.0 1.0 0 +75 1.0 1.0 1.0 0 diff --git a/ctest/dfa/template06.sco b/ctest/dfa/template06.sco index 2a5d3f4..e93c26d 100644 --- a/ctest/dfa/template06.sco +++ b/ctest/dfa/template06.sco @@ -1,75 +1,75 @@ -1 1.0 1.0 0 -2 1.0 1.0 0 -3 1.0 1.0 0 -4 1.0 0.2 1 -5 1.0 0.2 1 -6 1.0 0.2 1 -7 1.0 0.2 1 -8 1.0 0.2 1 -9 1.0 0.2 1 -10 1.0 0.2 1 -11 1.0 0.2 1 -12 1.0 1.0 0 -13 1.0 1.0 0 -14 1.0 1.0 0 -15 1.0 1.0 0 -16 1.0 1.0 0 -17 1.0 1.0 0 -18 1.0 1.0 0 -19 1.0 1.0 0 -20 1.0 0.2 2 -21 1.0 0.2 2 -22 1.0 0.2 2 -23 1.0 0.2 2 -24 1.0 0.2 2 -25 1.0 0.2 2 -26 1.0 0.2 2 -27 1.0 0.2 2 -28 1.0 0.2 2 -29 1.0 0.2 2 -30 1.0 0.2 2 -31 1.0 0.2 2 -32 1.0 0.2 2 -33 1.0 0.2 2 -34 1.0 0.2 2 -35 1.0 0.2 2 -36 1.0 0.2 2 -37 1.0 0.2 2 -38 1.0 0.2 2 -39 1.0 0.2 2 -40 1.0 0.2 2 -41 1.0 0.2 2 -42 1.0 0.2 2 -43 1.0 0.2 2 -44 1.0 0.2 2 -45 1.0 0.2 2 -46 1.0 0.2 2 -47 1.0 0.2 2 -48 1.0 0.2 2 -49 1.0 0.2 2 -50 1.0 0.2 2 -51 1.0 1.0 0 -52 1.0 1.0 0 -53 1.0 1.0 0 -54 1.0 1.0 0 -55 1.0 1.0 0 -56 1.0 1.0 0 -57 1.0 0.2 3 -58 1.0 0.2 3 -59 1.0 0.2 3 -60 1.0 0.2 3 -61 1.0 0.2 3 -62 1.0 0.2 3 -63 1.0 0.2 3 -64 1.0 0.2 3 -65 1.0 0.2 3 -66 1.0 0.2 3 -67 1.0 1.0 0 -68 1.0 1.0 0 -69 1.0 1.0 0 -70 1.0 1.0 0 -71 1.0 1.0 0 -72 1.0 1.0 0 -73 1.0 1.0 0 -74 1.0 1.0 0 -75 1.0 1.0 0 +1 1.0 1.0 1.0 0 +2 1.0 1.0 1.0 0 +3 1.0 1.0 1.0 0 +4 1.0 0.2 0.2 1 +5 1.0 0.2 0.2 1 +6 1.0 0.2 0.2 1 +7 1.0 0.2 0.2 1 +8 1.0 0.2 0.2 1 +9 1.0 0.2 0.2 1 +10 1.0 0.2 0.2 1 +11 1.0 0.2 0.2 1 +12 1.0 1.0 1.0 0 +13 1.0 1.0 1.0 0 +14 1.0 1.0 1.0 0 +15 1.0 1.0 1.0 0 +16 1.0 1.0 1.0 0 +17 1.0 1.0 1.0 0 +18 1.0 1.0 1.0 0 +19 1.0 1.0 1.0 0 +20 1.0 0.2 0.2 2 +21 1.0 0.2 0.2 2 +22 1.0 0.2 0.2 2 +23 1.0 0.2 0.2 2 +24 1.0 0.2 0.2 2 +25 1.0 0.2 0.2 2 +26 1.0 0.2 0.2 2 +27 1.0 0.2 0.2 2 +28 1.0 0.2 0.2 2 +29 1.0 0.2 0.2 2 +30 1.0 0.2 0.2 2 +31 1.0 0.2 0.2 2 +32 1.0 0.2 0.2 2 +33 1.0 0.2 0.2 2 +34 1.0 0.2 0.2 2 +35 1.0 0.2 0.2 2 +36 1.0 0.2 0.2 2 +37 1.0 0.2 0.2 2 +38 1.0 0.2 0.2 2 +39 1.0 0.2 0.2 2 +40 1.0 0.2 0.2 2 +41 1.0 0.2 0.2 2 +42 1.0 0.2 0.2 2 +43 1.0 0.2 0.2 2 +44 1.0 0.2 0.2 2 +45 1.0 0.2 0.2 2 +46 1.0 0.2 0.2 2 +47 1.0 0.2 0.2 2 +48 1.0 0.2 0.2 2 +49 1.0 0.2 0.2 2 +50 1.0 0.2 0.2 2 +51 1.0 1.0 1.0 0 +52 1.0 1.0 1.0 0 +53 1.0 1.0 1.0 0 +54 1.0 1.0 1.0 0 +55 1.0 1.0 1.0 0 +56 1.0 1.0 1.0 0 +57 1.0 0.2 0.2 3 +58 1.0 0.2 0.2 3 +59 1.0 0.2 0.2 3 +60 1.0 0.2 0.2 3 +61 1.0 0.2 0.2 3 +62 1.0 0.2 0.2 3 +63 1.0 0.2 0.2 3 +64 1.0 0.2 0.2 3 +65 1.0 0.2 0.2 3 +66 1.0 0.2 0.2 3 +67 1.0 1.0 1.0 0 +68 1.0 1.0 1.0 0 +69 1.0 1.0 1.0 0 +70 1.0 1.0 1.0 0 +71 1.0 1.0 1.0 0 +72 1.0 1.0 1.0 0 +73 1.0 1.0 1.0 0 +74 1.0 1.0 1.0 0 +75 1.0 1.0 1.0 0 diff --git a/ctest/dfa/template07.sco b/ctest/dfa/template07.sco index 2a5d3f4..e93c26d 100644 --- a/ctest/dfa/template07.sco +++ b/ctest/dfa/template07.sco @@ -1,75 +1,75 @@ -1 1.0 1.0 0 -2 1.0 1.0 0 -3 1.0 1.0 0 -4 1.0 0.2 1 -5 1.0 0.2 1 -6 1.0 0.2 1 -7 1.0 0.2 1 -8 1.0 0.2 1 -9 1.0 0.2 1 -10 1.0 0.2 1 -11 1.0 0.2 1 -12 1.0 1.0 0 -13 1.0 1.0 0 -14 1.0 1.0 0 -15 1.0 1.0 0 -16 1.0 1.0 0 -17 1.0 1.0 0 -18 1.0 1.0 0 -19 1.0 1.0 0 -20 1.0 0.2 2 -21 1.0 0.2 2 -22 1.0 0.2 2 -23 1.0 0.2 2 -24 1.0 0.2 2 -25 1.0 0.2 2 -26 1.0 0.2 2 -27 1.0 0.2 2 -28 1.0 0.2 2 -29 1.0 0.2 2 -30 1.0 0.2 2 -31 1.0 0.2 2 -32 1.0 0.2 2 -33 1.0 0.2 2 -34 1.0 0.2 2 -35 1.0 0.2 2 -36 1.0 0.2 2 -37 1.0 0.2 2 -38 1.0 0.2 2 -39 1.0 0.2 2 -40 1.0 0.2 2 -41 1.0 0.2 2 -42 1.0 0.2 2 -43 1.0 0.2 2 -44 1.0 0.2 2 -45 1.0 0.2 2 -46 1.0 0.2 2 -47 1.0 0.2 2 -48 1.0 0.2 2 -49 1.0 0.2 2 -50 1.0 0.2 2 -51 1.0 1.0 0 -52 1.0 1.0 0 -53 1.0 1.0 0 -54 1.0 1.0 0 -55 1.0 1.0 0 -56 1.0 1.0 0 -57 1.0 0.2 3 -58 1.0 0.2 3 -59 1.0 0.2 3 -60 1.0 0.2 3 -61 1.0 0.2 3 -62 1.0 0.2 3 -63 1.0 0.2 3 -64 1.0 0.2 3 -65 1.0 0.2 3 -66 1.0 0.2 3 -67 1.0 1.0 0 -68 1.0 1.0 0 -69 1.0 1.0 0 -70 1.0 1.0 0 -71 1.0 1.0 0 -72 1.0 1.0 0 -73 1.0 1.0 0 -74 1.0 1.0 0 -75 1.0 1.0 0 +1 1.0 1.0 1.0 0 +2 1.0 1.0 1.0 0 +3 1.0 1.0 1.0 0 +4 1.0 0.2 0.2 1 +5 1.0 0.2 0.2 1 +6 1.0 0.2 0.2 1 +7 1.0 0.2 0.2 1 +8 1.0 0.2 0.2 1 +9 1.0 0.2 0.2 1 +10 1.0 0.2 0.2 1 +11 1.0 0.2 0.2 1 +12 1.0 1.0 1.0 0 +13 1.0 1.0 1.0 0 +14 1.0 1.0 1.0 0 +15 1.0 1.0 1.0 0 +16 1.0 1.0 1.0 0 +17 1.0 1.0 1.0 0 +18 1.0 1.0 1.0 0 +19 1.0 1.0 1.0 0 +20 1.0 0.2 0.2 2 +21 1.0 0.2 0.2 2 +22 1.0 0.2 0.2 2 +23 1.0 0.2 0.2 2 +24 1.0 0.2 0.2 2 +25 1.0 0.2 0.2 2 +26 1.0 0.2 0.2 2 +27 1.0 0.2 0.2 2 +28 1.0 0.2 0.2 2 +29 1.0 0.2 0.2 2 +30 1.0 0.2 0.2 2 +31 1.0 0.2 0.2 2 +32 1.0 0.2 0.2 2 +33 1.0 0.2 0.2 2 +34 1.0 0.2 0.2 2 +35 1.0 0.2 0.2 2 +36 1.0 0.2 0.2 2 +37 1.0 0.2 0.2 2 +38 1.0 0.2 0.2 2 +39 1.0 0.2 0.2 2 +40 1.0 0.2 0.2 2 +41 1.0 0.2 0.2 2 +42 1.0 0.2 0.2 2 +43 1.0 0.2 0.2 2 +44 1.0 0.2 0.2 2 +45 1.0 0.2 0.2 2 +46 1.0 0.2 0.2 2 +47 1.0 0.2 0.2 2 +48 1.0 0.2 0.2 2 +49 1.0 0.2 0.2 2 +50 1.0 0.2 0.2 2 +51 1.0 1.0 1.0 0 +52 1.0 1.0 1.0 0 +53 1.0 1.0 1.0 0 +54 1.0 1.0 1.0 0 +55 1.0 1.0 1.0 0 +56 1.0 1.0 1.0 0 +57 1.0 0.2 0.2 3 +58 1.0 0.2 0.2 3 +59 1.0 0.2 0.2 3 +60 1.0 0.2 0.2 3 +61 1.0 0.2 0.2 3 +62 1.0 0.2 0.2 3 +63 1.0 0.2 0.2 3 +64 1.0 0.2 0.2 3 +65 1.0 0.2 0.2 3 +66 1.0 0.2 0.2 3 +67 1.0 1.0 1.0 0 +68 1.0 1.0 1.0 0 +69 1.0 1.0 1.0 0 +70 1.0 1.0 1.0 0 +71 1.0 1.0 1.0 0 +72 1.0 1.0 1.0 0 +73 1.0 1.0 1.0 0 +74 1.0 1.0 1.0 0 +75 1.0 1.0 1.0 0 diff --git a/ctest/dfa/template08.sco b/ctest/dfa/template08.sco index 2a5d3f4..e93c26d 100644 --- a/ctest/dfa/template08.sco +++ b/ctest/dfa/template08.sco @@ -1,75 +1,75 @@ -1 1.0 1.0 0 -2 1.0 1.0 0 -3 1.0 1.0 0 -4 1.0 0.2 1 -5 1.0 0.2 1 -6 1.0 0.2 1 -7 1.0 0.2 1 -8 1.0 0.2 1 -9 1.0 0.2 1 -10 1.0 0.2 1 -11 1.0 0.2 1 -12 1.0 1.0 0 -13 1.0 1.0 0 -14 1.0 1.0 0 -15 1.0 1.0 0 -16 1.0 1.0 0 -17 1.0 1.0 0 -18 1.0 1.0 0 -19 1.0 1.0 0 -20 1.0 0.2 2 -21 1.0 0.2 2 -22 1.0 0.2 2 -23 1.0 0.2 2 -24 1.0 0.2 2 -25 1.0 0.2 2 -26 1.0 0.2 2 -27 1.0 0.2 2 -28 1.0 0.2 2 -29 1.0 0.2 2 -30 1.0 0.2 2 -31 1.0 0.2 2 -32 1.0 0.2 2 -33 1.0 0.2 2 -34 1.0 0.2 2 -35 1.0 0.2 2 -36 1.0 0.2 2 -37 1.0 0.2 2 -38 1.0 0.2 2 -39 1.0 0.2 2 -40 1.0 0.2 2 -41 1.0 0.2 2 -42 1.0 0.2 2 -43 1.0 0.2 2 -44 1.0 0.2 2 -45 1.0 0.2 2 -46 1.0 0.2 2 -47 1.0 0.2 2 -48 1.0 0.2 2 -49 1.0 0.2 2 -50 1.0 0.2 2 -51 1.0 1.0 0 -52 1.0 1.0 0 -53 1.0 1.0 0 -54 1.0 1.0 0 -55 1.0 1.0 0 -56 1.0 1.0 0 -57 1.0 0.2 3 -58 1.0 0.2 3 -59 1.0 0.2 3 -60 1.0 0.2 3 -61 1.0 0.2 3 -62 1.0 0.2 3 -63 1.0 0.2 3 -64 1.0 0.2 3 -65 1.0 0.2 3 -66 1.0 0.2 3 -67 1.0 1.0 0 -68 1.0 1.0 0 -69 1.0 1.0 0 -70 1.0 1.0 0 -71 1.0 1.0 0 -72 1.0 1.0 0 -73 1.0 1.0 0 -74 1.0 1.0 0 -75 1.0 1.0 0 +1 1.0 1.0 1.0 0 +2 1.0 1.0 1.0 0 +3 1.0 1.0 1.0 0 +4 1.0 0.2 0.2 1 +5 1.0 0.2 0.2 1 +6 1.0 0.2 0.2 1 +7 1.0 0.2 0.2 1 +8 1.0 0.2 0.2 1 +9 1.0 0.2 0.2 1 +10 1.0 0.2 0.2 1 +11 1.0 0.2 0.2 1 +12 1.0 1.0 1.0 0 +13 1.0 1.0 1.0 0 +14 1.0 1.0 1.0 0 +15 1.0 1.0 1.0 0 +16 1.0 1.0 1.0 0 +17 1.0 1.0 1.0 0 +18 1.0 1.0 1.0 0 +19 1.0 1.0 1.0 0 +20 1.0 0.2 0.2 2 +21 1.0 0.2 0.2 2 +22 1.0 0.2 0.2 2 +23 1.0 0.2 0.2 2 +24 1.0 0.2 0.2 2 +25 1.0 0.2 0.2 2 +26 1.0 0.2 0.2 2 +27 1.0 0.2 0.2 2 +28 1.0 0.2 0.2 2 +29 1.0 0.2 0.2 2 +30 1.0 0.2 0.2 2 +31 1.0 0.2 0.2 2 +32 1.0 0.2 0.2 2 +33 1.0 0.2 0.2 2 +34 1.0 0.2 0.2 2 +35 1.0 0.2 0.2 2 +36 1.0 0.2 0.2 2 +37 1.0 0.2 0.2 2 +38 1.0 0.2 0.2 2 +39 1.0 0.2 0.2 2 +40 1.0 0.2 0.2 2 +41 1.0 0.2 0.2 2 +42 1.0 0.2 0.2 2 +43 1.0 0.2 0.2 2 +44 1.0 0.2 0.2 2 +45 1.0 0.2 0.2 2 +46 1.0 0.2 0.2 2 +47 1.0 0.2 0.2 2 +48 1.0 0.2 0.2 2 +49 1.0 0.2 0.2 2 +50 1.0 0.2 0.2 2 +51 1.0 1.0 1.0 0 +52 1.0 1.0 1.0 0 +53 1.0 1.0 1.0 0 +54 1.0 1.0 1.0 0 +55 1.0 1.0 1.0 0 +56 1.0 1.0 1.0 0 +57 1.0 0.2 0.2 3 +58 1.0 0.2 0.2 3 +59 1.0 0.2 0.2 3 +60 1.0 0.2 0.2 3 +61 1.0 0.2 0.2 3 +62 1.0 0.2 0.2 3 +63 1.0 0.2 0.2 3 +64 1.0 0.2 0.2 3 +65 1.0 0.2 0.2 3 +66 1.0 0.2 0.2 3 +67 1.0 1.0 1.0 0 +68 1.0 1.0 1.0 0 +69 1.0 1.0 1.0 0 +70 1.0 1.0 1.0 0 +71 1.0 1.0 1.0 0 +72 1.0 1.0 1.0 0 +73 1.0 1.0 1.0 0 +74 1.0 1.0 1.0 0 +75 1.0 1.0 1.0 0 diff --git a/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt b/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt index 5d77459..c8cc014 100644 --- a/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt +++ b/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt @@ -165,6 +165,11 @@ set(UNRES_MDM_PP_SRC PMFprocess.F ) +if(UNRES_DFA) + set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} dfa.F ) + set(UNRES_MDM_PP_SRC ${UNRES_MDM_PP_SRC} dfa.F ) +endif(UNRES_DFA) + #================================================ # Set compiler flags for different sourcefiles @@ -220,6 +225,10 @@ elseif(UNRES_MD_FF STREQUAL "NEWCORR") set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" ) endif(UNRES_MD_FF STREQUAL "GAB") +if(UNRES_DFA) + set(CPPFLAGS "${CPPFLAGS} -DDFA") +endif(UNRES_DFA) + #========================================= # System specific flags @@ -278,7 +287,11 @@ set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} #======================================== if(UNRES_WITH_MPI) # binary with mpi - set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe") + if(UNRES_DFA) + set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe") + else(UNRES_DFA) + set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe") + endif(UNRES_DFA) else(UNRES_WITH_MPI) # binary without mpi set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe") @@ -735,6 +748,24 @@ FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) +if(UNRES_DFA) +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk + DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py + DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa ) + + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) + +endif() + endif(UNRES_MD_FF STREQUAL "E0LL2Y") @@ -906,6 +937,8 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + + #========================================= # test_prota_E0LL2Y.sh #========================================= @@ -1079,6 +1112,13 @@ else(NOT UNRES_WITH_MPI) # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 ) # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 ) # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 ) + if(UNRES_DFA) + FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) + add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa) + add_test(NAME UNRES_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_mpi_E0LL2Y.sh remd_dfa 1 8 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa ) + endif() endif(UNRES_MD_FF STREQUAL "E0LL2Y") if(UNRES_MD_FF STREQUAL "NEWCORR")