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# brute_lsqman.py
# Copyright (C) 2008 by Bernhard Lohkamp, The University of York
# Copyright (C) 2003 by Charlie Bond, The University of Dundee
#
# This program is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program. If not, see <http://www.gnu.org/licenses/>.
# brute-lsqman - run lsqman on chains A of two pdb-files and read in
# the result to coot. Charlie Bond 2003.
# Can keep a count of the number of successful runs if necessary
global lsqman_count
lsqman_count = 0
def brute_lsqman(pdb1_imol, pdb2_imol):
import subprocess
global lsqman_count
pdbout_filename = "coot-lsqman-" + str(lsqman_count) + ".pdb"
lsqman_command = "lsqman"
command_line_args = [" -b "]
data_lines = ["re m1 coot-tmp1.pdb",
"re m2 coot-tmp2.pdb",
"brute m1 a m2 a 50 25 100",
"imp m1 * m2 *",
"app m1 m2",
"wr m2 ", pdbout_filename,
"quit"]
lsqman_log = "coot-lsqman" + str(lsqman_count) + ".log"
coot.write_pdb_file(pdb1_imol, "coot-tmp1.pdb")
coot.write_pdb_file(pdb2_imol, "coot-tmp2.pdb")
status = coot_utils.popen_command(lsqman_command, command_line_args, data_lines,
lsqman_log, True)
if (status == 0): # lsqman ran OK
coot.handle_read_draw_molecule(pdbout_filename)
lsqman_count += 1
else:
print("lsqman failed - sorry. I don't know what to say.")
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