From: Cezary Czaplewski Date: Thu, 19 Mar 2020 21:59:26 +0000 (+0100) Subject: cmake NEWCORR X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=211858eb434640ea42491010492ea3e632de4d64;p=unres.git cmake NEWCORR --- diff --git a/PARAM/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18 b/PARAM/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18 new file mode 100644 index 0000000..2e53c94 --- /dev/null +++ b/PARAM/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18 @@ -0,0 +1,219 @@ + -3 # Number of local interaction types + 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 0 1 + 10 9 20 25 +GLY + -0.8621452232 b11(1) + 0.0000000000 b12(1) + 0.7313789248 b11(2) + 0.0000000000 b12(2) + 4.0465105732 b11(3) + 0.0000000000 b12(3) + -3.2270791580 b21(1) + 0.0000000000 b22(1) + -0.7221426339 b21(2) + 0.0000000000 b22(2) + 5.6908471718 b21(3) + 0.0000000000 b22(3) + 10.3828800000 c11(1) + 0.0000000000 c12(1) + 21.0198400000 c11(2) + 0.0000000000 c12(2) + 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+ 1.6791371601 b21(3) + -0.2407561887 b22(3) + 4.4008957899 c11(1) + -1.3966832985 c12(1) + 5.6452946950 c11(2) + 13.3253230560 c12(2) + 0.0000000000 c11(3) + 0.0000000000 c12(3) + 0.2587893240 d11(1) + 0.1198381815 d12(1) + -0.2151230671 d11(2) + -1.1482082176 d12(2) + 0.0000000000 d11(3) + 0.0000000000 d12(3) + 1.3864046666 e11(1) + 0.0706805962 e12(1) + -1.8747963273 e21(1) + -1.0171241446 e22(1) + 0.6833940808 e11(2) + -3.6214085316 e12(2) + -0.9493445880 e21(2) + 0.6836133612 e22(2) + -0.1136367361 e0(1) + 0.8334023938 e0(2) + 1.2586019646 e0(3) +PRO + -1.2653242255 b11(1) + 4.3252251756 b12(1) + 3.5877938324 b11(2) + 1.9134262096 b12(2) + 3.0640982419 b11(3) + 5.9069671174 b12(3) + 0.2946509372 b21(1) + 0.1132213433 b22(1) + -0.3498120634 b21(2) + -0.2815716594 b22(2) + 1.0143464807 b21(3) + -0.4663010146 b22(3) + 11.5809307622 c11(1) + 7.9390520348 c12(1) + -0.2631081246 c11(2) + -25.3395396435 c12(2) + 0.0000000000 c11(3) + 0.0000000000 c12(3) + 0.4967227582 d11(1) + 0.5273390759 d12(1) + 1.2707336194 d11(2) + 0.5349975067 d12(2) + 0.0000000000 d11(3) + 0.0000000000 d12(3) + 0.3586504760 e11(1) + -2.6779516657 e12(1) + -1.9268413854 e21(1) + 0.8288233035 e22(1) + 0.1311826103 e11(2) + -5.9712643940 e12(2) + -4.9858015847 e21(2) + 0.1769615908 e22(2) + 0.4413749734 e0(1) + 3.0497509063 e0(2) + 2.5125369772 e0(3) diff --git a/PARAM/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18 b/PARAM/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18 new file mode 100644 index 0000000..34e6358 --- /dev/null +++ b/PARAM/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18 @@ -0,0 +1,71 @@ + 3 +12 ************ p + 0 348.2643220864 + 1 653.9849593975 + 2 602.7471290817 + 3 504.6718813684 + 4 409.9349875339 + 5 306.2663644893 + 6 217.1797937290 + 7 140.4770599539 + 8 84.5739144114 + 9 43.7102735331 + 10 20.8302780646 + 11 7.0063070222 + 12 2.4789692685 +12 ************ a + 0 2724.0077280056 + 1 5228.3265790979 + 2 4653.5625905064 + 3 3816.1556806065 + 4 2886.4019534026 + 5 1994.8148094576 + 6 1253.6156070751 + 7 703.6943002523 + 8 348.1657829457 + 9 146.1235296937 + 10 50.3525621590 + 11 12.6691695761 + 12 2.0033525161 +12 ************ G + 0 12981.1654212053 + 1 24905.6646638826 + 2 22008.5042923203 + 3 17862.1792098516 + 4 13281.6538712778 + 5 8989.1340928037 + 6 5496.5892109793 + 7 2993.7693700741 + 8 1428.9884692856 + 9 578.1859975736 + 10 190.5236538627 + 11 46.1013457759 + 12 7.0681037782 +12 ************ A + 0 2724.0077280056 + 1 5228.3265790979 + 2 4653.5625905064 + 3 3816.1556806065 + 4 2886.4019534026 + 5 1994.8148094576 + 6 1253.6156070751 + 7 703.6943002523 + 8 348.1657829457 + 9 146.1235296937 + 10 50.3525621590 + 11 12.6691695761 + 12 2.0033525161 +12 ************ P + 0 348.2643220864 + 1 653.9849593975 + 2 602.7471290817 + 3 504.6718813684 + 4 409.9349875339 + 5 306.2663644893 + 6 217.1797937290 + 7 140.4770599539 + 8 84.5739144114 + 9 43.7102735331 + 10 20.8302780646 + 11 7.0063070222 + 12 2.4789692685 diff --git a/PARAM/torsion_abinitio.parm-2d-all-DL-03-02-2cos b/PARAM/torsion_abinitio.parm-2d-all-DL-03-02-2cos new file mode 100644 index 0000000..a2b3903 --- /dev/null +++ b/PARAM/torsion_abinitio.parm-2d-all-DL-03-02-2cos @@ -0,0 +1,502 @@ +3 +1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 0 1 +************ p-p + 2 3 + 1 0 0 2.46261E+00 -7.99262E-01 + 1 0 1 -4.40162E+00 8.17613E-01 + 1 0 2 -2.91288E+00 3.90340E+00 + 1 1 0 -1.33212E+00 1.48032E-01 + 1 1 1 3.43800E+00 -1.35531E-01 + 1 1 2 1.72784E+00 -3.25189E+00 + 1 2 0 -6.09066E+00 -2.85544E+00 + 1 2 1 1.22093E+01 -6.48650E+00 + 1 2 2 4.23822E-01 -2.79189E+01 + 2 0 0 3.71192E+00 3.06950E+00 + 2 0 1 -1.87483E+00 -3.74230E+00 + 2 0 2 -5.19934E+00 -5.48463E+00 + 2 1 0 5.03153E-01 6.05081E+00 + 2 1 1 -1.83539E+00 -8.20441E+00 + 2 1 2 -9.96238E+00 -9.29723E+00 + 2 2 0 -1.02706E+01 -5.58902E+00 + 2 2 1 1.11689E+01 2.84133E+00 + 2 2 2 2.22836E+01 1.35871E+01 +************ p-a + 2 3 + 1 0 0 1.21730E+00 -1.08644E+00 + 1 0 1 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a/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt +++ b/source/unres/src_MD-M-SAXS-homology/CMakeLists.txt @@ -216,6 +216,8 @@ elseif(UNRES_MD_FF STREQUAL "E0LL2Y") set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" ) elseif(UNRES_MD_FF STREQUAL "4P") set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) +elseif(UNRES_MD_FF STREQUAL "NEWCORR") + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" ) endif(UNRES_MD_FF STREQUAL "GAB") diff --git a/source/wham/src-M-SAXS-homology/CMakeLists.txt b/source/wham/src-M-SAXS-homology/CMakeLists.txt index 439b756..63dd036 100644 --- a/source/wham/src-M-SAXS-homology/CMakeLists.txt +++ b/source/wham/src-M-SAXS-homology/CMakeLists.txt @@ -149,6 +149,8 @@ elseif(UNRES_MD_FF STREQUAL "E0LL2Y") set(CPPFLAGS "PROCOR -DSPLITELE " ) elseif(UNRES_MD_FF STREQUAL "4P") set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) +elseif(UNRES_MD_FF STREQUAL "NEWCORR") + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" ) endif(UNRES_MD_FF STREQUAL "GAB") #=========================================