cleaning and csa update
authorCezary Czaplewski <czarek@chem.univ.gda.pl>
Sat, 14 Mar 2020 17:52:43 +0000 (18:52 +0100)
committerCezary Czaplewski <czarek@chem.univ.gda.pl>
Sat, 14 Mar 2020 17:52:43 +0000 (18:52 +0100)
commit9871d519471d253de8e09bc983cb395dc7a95173
treeb81012e35128caa25184a10c3147d7578e06d7f4
parent13fabd8e934b6339319ba339e9430737060623e7
cleaning and csa update
319 files changed:
.gitignore
CMakeLists.txt
Changelog
INSTALL
PARAM/7protext.parm.tar.gz [new file with mode: 0644]
PARAM/AA_abinitio.thet.parm.12-6-start3-torv0 [new file with mode: 0644]
PARAM/A_abinitio.thet.parm.16 [new file with mode: 0644]
PARAM/A_abinitio.thet.parm.32 [new file with mode: 0644]
PARAM/GAP_abinitio.torsion.thet.3-6-torv0.parm [new file with mode: 0644]
PARAM/GAP_new_abinitio.thet.parm [new file with mode: 0644]
PARAM/Lip_tran_initial.parm [new file with mode: 0644]
PARAM/Lip_tran_initial_ext.parm [new file with mode: 0644]
PARAM/Lip_tran_mod_ext.parm [new file with mode: 0644]
PARAM/bond_AM1_ext_dum.parm [new file with mode: 0644]
PARAM/bond_ext_dum.parm [new file with mode: 0644]
PARAM/extold.tar.gz [new file with mode: 0644]
PARAM/fourier_opt_ext.parm.1igd_hc_iter3_3_new [new file with mode: 0644]
PARAM/fourier_opt_iter0_7prot-eps.parm [new file with mode: 0644]
PARAM/fourier_opt_iter0_7prot-eps_ext.parm [new symlink]
PARAM/fourier_opt_iter1_7p_old-ext.parm [new file with mode: 0644]
PARAM/fourier_opt_iter1_7p_old.parm [new file with mode: 0644]
PARAM/sc_GB_opt_ext.1gab_3S_qclass5no310-shan2-sc-16-10-8k_lip [new file with mode: 0644]
PARAM/sc_GB_opt_iter0_7prot-eps.parm [new file with mode: 0644]
PARAM/sc_GB_opt_iter0_7prot-eps_ext_lip.parm [new file with mode: 0644]
PARAM/sc_GB_opt_iter1_7p_old-ext.parm [new symlink]
PARAM/sc_GB_opt_iter1_7p_old-ext_lip.parm [new file with mode: 0644]
PARAM/sc_GB_opt_iter1_7p_old.parm [new file with mode: 0644]
PARAM/scinter_GBV_extGB.parm [new file with mode: 0644]
PARAM/scinter_GBV_ext_lipid.parm [new file with mode: 0644]
PARAM/scinter_GBV_ext_soft.parm [new file with mode: 0644]
PARAM/scinter_GB_ext_lip.parm [new file with mode: 0644]
PARAM/theta_abinitio-ext-old.parm [new file with mode: 0644]
PARAM/theta_abinitio_old_ext.parm [new file with mode: 0644]
PARAM/tor_opt_iter0_7prot-eps.parm [new file with mode: 0644]
PARAM/tor_opt_iter0_7prot-eps_ext.parm [new file with mode: 0644]
PARAM/tor_opt_iter1_7p_old-ext.parm [new file with mode: 0644]
PARAM/tor_opt_iter1_7p_old.parm [new file with mode: 0644]
PARAM/torsion_631Gdp_old_ext.parm [new file with mode: 0644]
PARAM/torsion_double_631Gdp_old_ext.parm [new file with mode: 0644]
PARAM/ttt [new file with mode: 0644]
PARAM/tube.parm [new file with mode: 0644]
PARAM/weights_opt_FF2.parm [new file with mode: 0644]
PARAM/weights_opt_iter0_7p_old-ext.parm [new file with mode: 0644]
PARAM/weights_opt_iter1_7p_old-ext.parm [new file with mode: 0644]
ctest/1DKZcut-ber.inp [new file with mode: 0644]
ctest/1DKZcut-checkgrad.inp [new file with mode: 0644]
ctest/1DKZcut-ene.inp [new file with mode: 0644]
ctest/1DKZcut-lang.inp [new file with mode: 0644]
ctest/1DKZcut-micro.inp [new file with mode: 0644]
ctest/1DKZcut-min.inp [new file with mode: 0644]
ctest/1L2Y.pdb [new file with mode: 0644]
ctest/1L2Y_B.inp [new file with mode: 0644]
ctest/1L2Y_L.inp [new file with mode: 0644]
ctest/1L2Y_NH.inp [new file with mode: 0644]
ctest/1L2Y_clust.inp [new file with mode: 0644]
ctest/1L2Y_remd.inp [new file with mode: 0644]
ctest/1L2Y_remd_MD000.cx [new file with mode: 0644]
ctest/1L2Y_wham.cx [new file with mode: 0644]
ctest/1L2Y_wham.inp [new file with mode: 0644]
ctest/1dkz_cut.pdb [new file with mode: 0644]
ctest/1dkz_cut_unres.pdb [new file with mode: 0644]
ctest/1ei0.pdb [new file with mode: 0644]
ctest/1ei0_min.inp [new file with mode: 0644]
ctest/1l2y_MIN_INT.inp [new file with mode: 0644]
ctest/1l2y_MIN_REGULAR_INT.inp [new file with mode: 0644]
ctest/1l2y_clust_int.inp [new file with mode: 0644]
ctest/1l2y_csa.inp [new file with mode: 0644]
ctest/1l2y_csa_4P.inp [new file with mode: 0644]
ctest/1l2y_csa_GB000.int [new file with mode: 0644]
ctest/1l2y_csa_local.CSA.native.int [new file with mode: 0644]
ctest/1l2y_csa_local.inp [new file with mode: 0644]
ctest/1l2y_csa_local_4P.CSA.native.int [new file with mode: 0644]
ctest/1l2y_csa_local_4P.inp [new file with mode: 0644]
ctest/1l2y_micro.inp [new file with mode: 0644]
ctest/checkgrad.awk [new file with mode: 0644]
ctest/cluster_check.sh [new file with mode: 0644]
ctest/cluster_wham_check.sh [new file with mode: 0644]
ctest/csa_energy_check.sh [new file with mode: 0644]
ctest/dfa/beta_dfa.dat [new file with mode: 0644]
ctest/dfa/checkgrad_dfa.inp [new file with mode: 0644]
ctest/dfa/cluster_wham_check.sh [new file with mode: 0644]
ctest/dfa/dfa_clust.inp [new file with mode: 0644]
ctest/dfa/dfa_wham.cx [new file with mode: 0644]
ctest/dfa/dfa_wham.inp [new file with mode: 0644]
ctest/dfa/dist_dfa.dat [new file with mode: 0644]
ctest/dfa/model01.pdb [new file with mode: 0644]
ctest/dfa/model02.pdb [new file with mode: 0644]
ctest/dfa/model03.pdb [new file with mode: 0644]
ctest/dfa/model04.pdb [new file with mode: 0644]
ctest/dfa/model05.pdb [new file with mode: 0644]
ctest/dfa/model06.pdb [new file with mode: 0644]
ctest/dfa/model07.pdb [new file with mode: 0644]
ctest/dfa/model08.pdb [new file with mode: 0644]
ctest/dfa/nei_dfa.dat [new file with mode: 0644]
ctest/dfa/phi_dfa.dat [new file with mode: 0644]
ctest/dfa/remd_dfa.inp [new file with mode: 0644]
ctest/dfa/remd_dfa_MD000.cx [new file with mode: 0644]
ctest/dfa/template01.sco [new file with mode: 0644]
ctest/dfa/template02.sco [new file with mode: 0644]
ctest/dfa/template03.sco [new file with mode: 0644]
ctest/dfa/template04.sco [new file with mode: 0644]
ctest/dfa/template05.sco [new file with mode: 0644]
ctest/dfa/template06.sco [new file with mode: 0644]
ctest/dfa/template07.sco [new file with mode: 0644]
ctest/dfa/template08.sco [new file with mode: 0644]
ctest/dfa/theta_dfa.dat [new file with mode: 0644]
ctest/dfa/wham_check.sh [new file with mode: 0644]
ctest/dock/2WFU_A.pdb [new file with mode: 0644]
ctest/dock/2WFU_B.pdb [new file with mode: 0644]
ctest/dock/2WFU_dock.inp [new file with mode: 0644]
ctest/dock/cluster.inp [new file with mode: 0644]
ctest/dock/cluster_wham_check.sh [new file with mode: 0644]
ctest/dock/mremd_check.sh [new file with mode: 0644]
ctest/dock/test_mpi_DOCK.sh [new file with mode: 0644]
ctest/dock/wham.inp [new file with mode: 0644]
ctest/dock/wham_check.sh [new file with mode: 0644]
ctest/homology/Ts866_checkgrad_full.inp [new file with mode: 0644]
ctest/homology/model01.pdb [new file with mode: 0644]
ctest/homology/model02.pdb [new file with mode: 0644]
ctest/homology/model03.pdb [new file with mode: 0644]
ctest/homology/model04.pdb [new file with mode: 0644]
ctest/homology/model05.pdb [new file with mode: 0644]
ctest/homology/model06.pdb [new file with mode: 0644]
ctest/homology/model07.pdb [new file with mode: 0644]
ctest/homology/model08.pdb [new file with mode: 0644]
ctest/homology/model09.pdb [new file with mode: 0644]
ctest/homology/model10.pdb [new file with mode: 0644]
ctest/homology/model11.pdb [new file with mode: 0644]
ctest/homology/model12.pdb [new file with mode: 0644]
ctest/homology/model13.pdb [new file with mode: 0644]
ctest/homology/template01.sco [new file with mode: 0644]
ctest/homology/template02.sco [new file with mode: 0644]
ctest/homology/template03.sco [new file with mode: 0644]
ctest/homology/template04.sco [new file with mode: 0644]
ctest/homology/template05.sco [new file with mode: 0644]
ctest/homology/template06.sco [new file with mode: 0644]
ctest/homology/template07.sco [new file with mode: 0644]
ctest/homology/template08.sco [new file with mode: 0644]
ctest/homology/template09.sco [new file with mode: 0644]
ctest/homology/template10.sco [new file with mode: 0644]
ctest/homology/template11.sco [new file with mode: 0644]
ctest/homology/template12.sco [new file with mode: 0644]
ctest/homology/template13.sco [new file with mode: 0644]
ctest/homology_mult/Ts866_checkgrad_full.inp [new file with mode: 0644]
ctest/homology_mult/model01.pdb [new file with mode: 0644]
ctest/homology_mult/model02.pdb [new file with mode: 0644]
ctest/homology_mult/model03.pdb [new file with mode: 0644]
ctest/homology_mult/model04.pdb [new file with mode: 0644]
ctest/homology_mult/model05.pdb [new file with mode: 0644]
ctest/homology_mult/model06.pdb [new file with mode: 0644]
ctest/homology_mult/model07.pdb [new file with mode: 0644]
ctest/homology_mult/model08.pdb [new file with mode: 0644]
ctest/homology_mult/model09.pdb [new file with mode: 0644]
ctest/homology_mult/model10.pdb [new file with mode: 0644]
ctest/homology_mult/model11.pdb [new file with mode: 0644]
ctest/homology_mult/model12.pdb [new file with mode: 0644]
ctest/homology_mult/model13.pdb [new file with mode: 0644]
ctest/homology_mult/template01.sco [new file with mode: 0644]
ctest/homology_mult/template02.sco [new file with mode: 0644]
ctest/homology_mult/template03.sco [new file with mode: 0644]
ctest/homology_mult/template04.sco [new file with mode: 0644]
ctest/homology_mult/template05.sco [new file with mode: 0644]
ctest/homology_mult/template06.sco [new file with mode: 0644]
ctest/homology_mult/template07.sco [new file with mode: 0644]
ctest/homology_mult/template08.sco [new file with mode: 0644]
ctest/homology_mult/template09.sco [new file with mode: 0644]
ctest/homology_mult/template10.sco [new file with mode: 0644]
ctest/homology_mult/template11.sco [new file with mode: 0644]
ctest/homology_mult/template12.sco [new file with mode: 0644]
ctest/homology_mult/template13.sco [new file with mode: 0644]
ctest/matplotlib_fit_hist.py [new file with mode: 0644]
ctest/matplotlib_hist.py [new file with mode: 0644]
ctest/prota.pdb [new file with mode: 0644]
ctest/prota_CHECKGRAD.inp [new file with mode: 0644]
ctest/prota_ENE.inp [new file with mode: 0644]
ctest/prota_ENE_m.inp [new file with mode: 0644]
ctest/prota_MIN_CART.inp [new file with mode: 0644]
ctest/prota_unres.pdb [new file with mode: 0644]
ctest/prota_unres_energy_check.sh [new file with mode: 0644]
ctest/prota_unres_energy_check_mult.sh [new file with mode: 0644]
ctest/wham_check.sh [new file with mode: 0644]
source/cluster/wham/src-M/obackup/arcos.o [deleted file]
source/cluster/wham/src-M/obackup/cartprint.o [deleted file]
source/cluster/wham/src-M/obackup/chainbuild.o [deleted file]
source/cluster/wham/src-M/obackup/contact.o [deleted file]
source/cluster/wham/src-M/obackup/convert.o [deleted file]
source/cluster/wham/src-M/obackup/energy_p_new.o [deleted file]
source/cluster/wham/src-M/obackup/fitsq.o [deleted file]
source/cluster/wham/src-M/obackup/geomout.o [deleted file]
source/cluster/wham/src-M/obackup/gnmr1.o [deleted file]
source/cluster/wham/src-M/obackup/hc.o [deleted file]
source/cluster/wham/src-M/obackup/icant.o [deleted file]
source/cluster/wham/src-M/obackup/initialize_p.o [deleted file]
source/cluster/wham/src-M/obackup/int_from_cart1.o [deleted file]
source/cluster/wham/src-M/obackup/intcor.o [deleted file]
source/cluster/wham/src-M/obackup/main_clust.o [deleted file]
source/cluster/wham/src-M/obackup/matmult.o [deleted file]
source/cluster/wham/src-M/obackup/misc.o [deleted file]
source/cluster/wham/src-M/obackup/noyes.o [deleted file]
source/cluster/wham/src-M/obackup/parmread.o [deleted file]
source/cluster/wham/src-M/obackup/permut.o [deleted file]
source/cluster/wham/src-M/obackup/pinorm.o [deleted file]
source/cluster/wham/src-M/obackup/printmat.o [deleted file]
source/cluster/wham/src-M/obackup/probabl.o [deleted file]
source/cluster/wham/src-M/obackup/proc_proc.o [deleted file]
source/cluster/wham/src-M/obackup/read_coords.o [deleted file]
source/cluster/wham/src-M/obackup/read_ref_str.o [deleted file]
source/cluster/wham/src-M/obackup/readpdb.o [deleted file]
source/cluster/wham/src-M/obackup/readrtns.o [deleted file]
source/cluster/wham/src-M/obackup/rescode.o [deleted file]
source/cluster/wham/src-M/obackup/setup_var.o [deleted file]
source/cluster/wham/src-M/obackup/srtclust.o [deleted file]
source/cluster/wham/src-M/obackup/timing.o [deleted file]
source/cluster/wham/src-M/obackup/track.o [deleted file]
source/cluster/wham/src-M/obackup/work_partition.o [deleted file]
source/cluster/wham/src-M/obackup/wrtclust.o [deleted file]
source/cluster/wham/src-M/xdrf [new symlink]
source/cluster/wham/src-M/xdrf/Makefile [deleted file]
source/cluster/wham/src-M/xdrf/Makefile_jubl [deleted file]
source/cluster/wham/src-M/xdrf/Makefile_linux [deleted file]
source/cluster/wham/src-M/xdrf/RS6K.m4 [deleted file]
source/cluster/wham/src-M/xdrf/ftocstr.c [deleted file]
source/cluster/wham/src-M/xdrf/libxdrf.m4 [deleted file]
source/cluster/wham/src-M/xdrf/types.h [deleted file]
source/cluster/wham/src-M/xdrf/underscore.m4 [deleted file]
source/cluster/wham/src-M/xdrf/xdr.c [deleted file]
source/cluster/wham/src-M/xdrf/xdr.h [deleted file]
source/cluster/wham/src-M/xdrf/xdr_array.c [deleted file]
source/cluster/wham/src-M/xdrf/xdr_float.c [deleted file]
source/cluster/wham/src-M/xdrf/xdr_stdio.c [deleted file]
source/cluster/wham/src-M/xdrf/xdrf.h [deleted file]
source/cluster/wham/src/xdrf [new symlink]
source/cluster/wham/src/xdrf/Makefile [deleted file]
source/cluster/wham/src/xdrf/Makefile_jubl [deleted file]
source/cluster/wham/src/xdrf/Makefile_linux [deleted file]
source/cluster/wham/src/xdrf/RS6K.m4 [deleted file]
source/cluster/wham/src/xdrf/ftocstr.c [deleted file]
source/cluster/wham/src/xdrf/libxdrf.m4 [deleted file]
source/cluster/wham/src/xdrf/types.h [deleted file]
source/cluster/wham/src/xdrf/underscore.m4 [deleted file]
source/cluster/wham/src/xdrf/xdr.c [deleted file]
source/cluster/wham/src/xdrf/xdr.h [deleted file]
source/cluster/wham/src/xdrf/xdr_array.c [deleted file]
source/cluster/wham/src/xdrf/xdr_float.c [deleted file]
source/cluster/wham/src/xdrf/xdr_stdio.c [deleted file]
source/cluster/wham/src/xdrf/xdrf.h [deleted file]
source/fragments/fitsq.f [new file with mode: 0644]
source/fragments/gebon.csh [new file with mode: 0644]
source/fragments/klapaucjusz-longest.f [new file with mode: 0644]
source/fragments/run.csh [new file with mode: 0644]
source/fragments/suppdb_ca_dis.f [new file with mode: 0644]
source/lib/isnan_pgi.f [new file with mode: 0644]
source/lib/xdrf/libxdrf.m4
source/lib/xdrf/types.h [new file with mode: 0644]
source/lib/xdrf/xdr.c [new file with mode: 0644]
source/lib/xdrf/xdr.h [new file with mode: 0644]
source/lib/xdrf/xdr_array.c [new file with mode: 0644]
source/lib/xdrf/xdr_float.c [new file with mode: 0644]
source/lib/xdrf/xdr_stdio.c [new file with mode: 0644]
source/unres-dock/CMakeLists.txt [new file with mode: 0644]
source/unres-dock/generator.f [new file with mode: 0644]
source/unres/src_CSA/CMakeLists.txt
source/unres/src_CSA/COMMON.CHAIN
source/unres/src_CSA/COMMON.LOCAL
source/unres/src_CSA/COMMON.SCCOR
source/unres/src_CSA/COMMON.VAR
source/unres/src_CSA/DIMENSIONS
source/unres/src_CSA/checkder_p.F
source/unres/src_CSA/csa.F [new file with mode: 0644]
source/unres/src_CSA/csa.f [deleted file]
source/unres/src_CSA/energy_p_new_barrier.F
source/unres/src_CSA/gradient_p.F
source/unres/src_CSA/initialize_p.F
source/unres/src_CSA/int_to_cart.f
source/unres/src_CSA/intcartderiv.F
source/unres/src_CSA/parmread.F
source/unres/src_CSA/readpdb.F
source/unres/src_CSA/readrtns_csa.F
source/unres/src_MD-M-newcorr/xdrf [new symlink]
source/unres/src_MD-M-newcorr/xdrf/CMakeLists.txt [deleted file]
source/unres/src_MD-M-newcorr/xdrf/Makefile [deleted file]
source/unres/src_MD-M-newcorr/xdrf/Makefile_jubl [deleted file]
source/unres/src_MD-M-newcorr/xdrf/Makefile_linux [deleted file]
source/unres/src_MD-M-newcorr/xdrf/RS6K.m4 [deleted file]
source/unres/src_MD-M-newcorr/xdrf/ftocstr.c [deleted file]
source/unres/src_MD-M-newcorr/xdrf/libxdrf.m4 [deleted file]
source/unres/src_MD-M-newcorr/xdrf/underscore.m4 [deleted file]
source/unres/src_MD-M-newcorr/xdrf/xdrf.h [deleted file]
source/unres/src_MD-NEWSC/xdrf [new symlink]
source/unres/src_MD-NEWSC/xdrf/CMakeLists.txt [deleted file]
source/unres/src_MD-NEWSC/xdrf/Makefile [deleted file]
source/unres/src_MD-NEWSC/xdrf/Makefile_jubl [deleted file]
source/unres/src_MD-NEWSC/xdrf/Makefile_linux [deleted file]
source/unres/src_MD-NEWSC/xdrf/RS6K.m4 [deleted file]
source/unres/src_MD-NEWSC/xdrf/ftocstr.c [deleted file]
source/unres/src_MD-NEWSC/xdrf/libxdrf.m4 [deleted file]
source/unres/src_MD-NEWSC/xdrf/types.h [deleted file]
source/unres/src_MD-NEWSC/xdrf/underscore.m4 [deleted file]
source/unres/src_MD-NEWSC/xdrf/xdr.c [deleted file]
source/unres/src_MD-NEWSC/xdrf/xdr.h [deleted file]
source/unres/src_MD-NEWSC/xdrf/xdr_array.c [deleted file]
source/unres/src_MD-NEWSC/xdrf/xdr_float.c [deleted file]
source/unres/src_MD-NEWSC/xdrf/xdr_stdio.c [deleted file]
source/unres/src_MD-NEWSC/xdrf/xdrf.h [deleted file]
source/xdrfpdb/src/xdrf [new symlink]
source/xdrfpdb/src/xdrf/Makefile [deleted file]
source/xdrfpdb/src/xdrf/Makefile_jubl [deleted file]
source/xdrfpdb/src/xdrf/Makefile_linux [deleted file]
source/xdrfpdb/src/xdrf/RS6K.m4 [deleted file]
source/xdrfpdb/src/xdrf/ftocstr.c [deleted file]
source/xdrfpdb/src/xdrf/libxdrf.m4 [deleted file]
source/xdrfpdb/src/xdrf/types.h [deleted file]
source/xdrfpdb/src/xdrf/underscore.m4 [deleted file]
source/xdrfpdb/src/xdrf/xdr.c [deleted file]
source/xdrfpdb/src/xdrf/xdr.h [deleted file]
source/xdrfpdb/src/xdrf/xdr_array.c [deleted file]
source/xdrfpdb/src/xdrf/xdr_float.c [deleted file]
source/xdrfpdb/src/xdrf/xdr_stdio.c [deleted file]
source/xdrfpdb/src/xdrf/xdrf.h [deleted file]