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Added main executable and license information.

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1 parent 34442ff commit 262a6c8b2165c9fb840cefc1fe9c6667c0c1c6d2 @andersx andersx committed
Showing with 3,432 additions and 29 deletions.
  1. +3,346 −0 1CEX.pdb
  2. +2 −0 LICENSE
  3. +26 −0 execute
  4. +41 −29 main.py
  5. +17 −0 structure_tools.py
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3,346 1CEX.pdb
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2 LICENSE
@@ -1,3 +1,5 @@
+Copyright (c) 2012 Anders S. Christensen
+
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 2 of the License, or
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26 execute
@@ -0,0 +1,26 @@
+#!/usr/bin/python
+
+# Copyright (c) 2012 Anders S. Christensen
+#
+# 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 2 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, write to the Free Software
+# Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
+# 02110-1301, USA.
+
+
+import sys
+from main import main
+
+pdb_filename = sys.argv[1]
+
+main(pdb_filename)
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70 main.py
@@ -1,31 +1,43 @@
-import sys
-import structure_tools as struct
-
-
-# Get input pdb-file
-pdb_filename = sys.argv[1]
-
-
-# Load chain (as Bio.PDB chain-type) from pdb-file
-chain = struct.load_chain(pdb_filename)
-
-
-# Calculate all phi/psi angles once
-phi_psi_angles = struct.get_phi_psi_angles(chain)
+# Copyright (c) 2012 Anders S. Christensen
+#
+# 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 2 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, write to the Free Software
+# Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
+# 02110-1301, USA.
+import structure_tools as struct
-# Calculate all chi-angles once
-chi_angles = struct.get_chi_angles(chain)
-
-
-# Loop over residue in chain:
-for residue in chain:
-
- res_id = residue.id[1]
- res_name = residue.get_resname()
-
- print res_name, res_id, phi_psi_angles[res_id], chi_angles[res_id]
-
- # for atom in residue:
- # print atom
-
+def main(pdb_filename):
+ # Load chain (as Bio.PDB chain-type) from pdb-file
+ chain = struct.load_chain(pdb_filename)
+
+
+ # Calculate all phi/psi angles once
+ phi_psi_angles = struct.get_phi_psi_angles(chain)
+
+
+ # Calculate all chi-angles once
+ chi_angles = struct.get_chi_angles(chain)
+
+
+ # Loop over residue in chain:
+ for residue in chain:
+
+ res_id = residue.id[1]
+ res_name = residue.get_resname()
+
+ print res_name, res_id, phi_psi_angles[res_id], chi_angles[res_id]
+
+ # for atom in residue:
+ # print atom
+
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17 structure_tools.py
@@ -1,3 +1,20 @@
+# Copyright (c) 2012 Anders S. Christensen
+#
+# 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 2 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, write to the Free Software
+# Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
+# 02110-1301, USA.
+
import numpy
from Bio.PDB import *

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