# # ChangeLog for rmsdfun.f # # Generated by Trac 1.5.4 # 05/09/24 22:56:54 Thu, 19 Nov 2009 10:29:48 GMT baerbaer [38d77eb] * INCL.H (modified) * INCP.H (modified) * addend.f (modified) * anneal.f (modified) * bgs.f (modified) * bldmol.f (modified) * canon.f (modified) * cnteny.f (modified) * contacts.f (modified) * dihedr.f (modified) * enyflx.f (modified) * enyshe.f (modified) * enyshe_p.f (modified) * enysol.f (modified) * enysol_p.f (modified) * esolan.f (modified) * getmol.f (modified) * gradient.f (modified) * hbond.f (modified) * init_energy.f (modified) * main.f (modified) * main_bgl_p.f (modified) * main_p.f (modified) * metropolis.f (modified) * mincjg.f (modified) * minim.f (modified) * minqsn.f (modified) * mklist.f (modified) * mulcan_par.f (modified) * mulcan_par_mod.f90 (modified) * mulcan_sim.f (modified) * nursvr.f (modified) * opeflx.f (modified) * opereg.f (modified) * opeshe.f (modified) * opesol.f (modified) * outpdb.f (modified) * outvar.f (modified) * partem_p.f (modified) * partem_s.f (modified) * pdbread.f (modified) * redseq.f (modified) * redstr.f (modified) * redvar.f (modified) * regul.f (modified) * rgyr.f (modified) * rmsdfun.f (modified) * setmvs.f (modified) * utilities.f (modified) Redirected standard out to logString. SMMP produced a lot of log ... Thu, 19 Nov 2009 10:29:41 GMT baerbaer [32289cd] * INCL.H (modified) * bgs.f (modified) * cnteny.f (modified) * difang.f (modified) * energy.f (modified) * eninteract.f (modified) * enylun.f (modified) * enyreg.f (modified) * enyshe.f (modified) * enyshe_p.f (modified) * enysol.f (modified) * enysol_p.f (modified) * esolan.f (modified) * eyabgn.f (modified) * gradient.f (modified) * init_energy.f (modified) * init_molecule.f (modified) * main.f (modified) * main_p.f (modified) * metropolis.f (modified) * mincjg.f (modified) * nursvr.f (modified) * opereg.f (modified) * opesol.f (modified) * outpdb.f (modified) * outvar.f (modified) * partem_p.f (modified) * partem_s.f (modified) * pdbread.f (modified) * regul.f (modified) * rgyr.f (modified) * rmsdfun.f (modified) * twister.f (modified) * utilities.f (modified) * zimmer.f (modified) Explicitly declare variables. git-svn-id: ... Fri, 05 Sep 2008 09:49:42 GMT baerbaer [bd2278d] * EXAMPLES/parallel_tempering_s.f (modified) * EXAMPLES/partem_p.f (modified) * INCP.H (modified) * SMMP.kdevelop (modified) * SMMP.kdevelop.filelist (added) * addend.f (modified) * anneal.f (modified) * bgs.f (modified) * bldmol.f (modified) * callbacktest.f (modified) * canon.f (modified) * cnteny.f (modified) * contacts.f (modified) * difang.f (modified) * dihedr.f (modified) * eninteract.f (modified) * enyflx.f (modified) * enylun.f (modified) * enyreg.f (modified) * enyshe.f (modified) * enyshe_p.f (modified) * enysol.f (modified) * enysol_p.f (modified) * esolan.f (modified) * eyabgn.f (modified) * getmol.f (modified) * gradient.f (modified) * hbond.f (modified) * helix.f (modified) * incl_lund.h (modified) * init_energy.f (modified) * init_molecule.f (modified) * main.f (modified) * main_bgl_p.f (modified) * main_p.f (modified) * metropolis.f (modified) * mincjg.f (modified) * minim.f (modified) * minqsn.f (modified) * mklist.f (modified) * mulcan_par.f (modified) * mulcan_sim.f (modified) * nursvr.f (modified) * opeflx.f (modified) * opereg.f (modified) * opeshe.f (modified) * opesol.f (modified) * outpdb.f (modified) * outvar.f (modified) * partem_p.f (modified) * partem_s.f (modified) * pdbread.f (modified) * redseq.f (modified) * redstr.f (modified) * redvar.f (modified) * regul.f (modified) * rgyr.f (modified) * rmsdfun.f (modified) * setmvs.f (modified) * setvar.f (modified) * universe.py (modified) * utilities.f (modified) * zimmer.f (modified) Reformatting comments and continuation marks. Fortran 90 and higher ... Thu, 29 May 2008 11:30:27 GMT baerbaer [e40e335] * ChangeLog (added) * EXAMPLES/1bdd.pdb (added) * EXAMPLES/1bdd.ref (added) * EXAMPLES/1bdd.seq (added) * EXAMPLES/1bdd.var (added) * EXAMPLES/Makefile (added) * EXAMPLES/Python/SMMP/charges (added) * EXAMPLES/Python/SMMP/lib.flx (added) * EXAMPLES/Python/SMMP/lib.sh2 (added) * EXAMPLES/Python/SMMP/lib.sh3 (added) * EXAMPLES/Python/SMMP/tes.dat (added) * EXAMPLES/Python/annealing.py (added) * EXAMPLES/Python/best.pml (added) * EXAMPLES/Python/enkefa.ref (added) * EXAMPLES/Python/gui_example.py (added) * EXAMPLES/Python/minimization.py (added) * EXAMPLES/Python/muca.py (added) * EXAMPLES/Python/regularization.py (added) * EXAMPLES/abeta.ref (added) * EXAMPLES/abeta.seq (added) * EXAMPLES/abeta.var (added) * EXAMPLES/annealing.f (added) * EXAMPLES/annealing.out (added) * EXAMPLES/dfnkf.seq (added) * EXAMPLES/enkefa.ann (added) * EXAMPLES/enkefa.ref (added) * EXAMPLES/enkefa.seq (added) * EXAMPLES/enkefa.var (added) * EXAMPLES/enkefatimes2.seq (added) * EXAMPLES/minimization.f (added) * EXAMPLES/multicanonical.f (added) * EXAMPLES/par_R.in (added) * EXAMPLES/parallel_tempering_p.f (added) * EXAMPLES/parallel_tempering_s.f (added) * EXAMPLES/partem_p.f (added) * EXAMPLES/regularization.f (added) * EXAMPLES/smmp.cmd (added) * EXAMPLES/smmp.run (added) * EXAMPLES/temperatures (added) * EXAMPLES/temperatures_abeta (added) * EXAMPLES/val10.seq (added) * INCL.H (added) * INCP.H (added) * Makefile (added) * README (added) * SMMP.kdevelop (added) * SMMP.kdevelop.spec (added) * SMMP.spec (added) * SMMP.tag (added) * SMMP/charges (added) * SMMP/lib.flx (added) * SMMP/lib.sh2 (added) * SMMP/lib.sh3 (added) * SMMP/tes.dat (added) * addend.f (added) * algorithms.py (added) * anneal.f (added) * bgs.f (added) * bldmol.f (added) * callbacktest.f (added) * canon.f (added) * cnteny.f (added) * contacts.f (added) * difang.f (added) * dihedr.f (added) * doc/Makefile (added) * doc/angle_defs.svg (added) * doc/atom_numbering.svg (added) * doc/dihedral_defs.svg (added) * doc/license.txt (added) * doc/manual.lyx (added) * energy.f (added) * eninteract.f (added) * enyflx.f (added) * enylun.f (added) * enyreg.f (added) * enyshe.f (added) * enyshe_p.f (added) * enysol.f (added) * enysol_p.f (added) * esolan.f (added) * eyabgn.f (added) * getmol.f (added) * gradient.f (added) * hbond.f (added) * helix.f (added) * incl_lund.h (added) * init_energy.f (added) * init_molecule.f (added) * main.f (added) * main.py (added) * main_bgl_p.f (added) * main_p.f (added) * metropolis.f (added) * mincjg.f (added) * minim.f (added) * minqsn.f (added) * mklist.f (added) * mulcan_par.f (added) * mulcan_par_mod.f90 (added) * mulcan_sim.f (added) * nursvr.f (added) * opeflx.f (added) * opereg.f (added) * opeshe.f (added) * opesol.f (added) * outpdb.f (added) * outvar.f (added) * partem_p.f (added) * partem_s.f (added) * pdbread.f (added) * protein.py (added) * pySMMP.doxygen (added) * redseq.f (added) * redstr.f (added) * redvar.f (added) * regul.f (added) * restoreexclpoint.py (added) * rgyr.f (added) * rmexclpoint.py (added) * rmsdfun.f (added) * setmvs.f (added) * setvar.f (added) * smmp.pyf (added) * twister.f (added) * universe.py (added) * utilities.f (added) * zimmer.f (added) Initial import to BerliOS corresponding to 3.0.4 git-svn-id: ...