diff --git a/examples/PACKAGES/cgdna/util/generate.py b/examples/PACKAGES/cgdna/util/generate.py index e85661abb1..0d8630c88b 100644 --- a/examples/PACKAGES/cgdna/util/generate.py +++ b/examples/PACKAGES/cgdna/util/generate.py @@ -1,4 +1,3 @@ -#!/usr/bin/env python """ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator @@ -16,16 +15,23 @@ /* ---------------------------------------------------------------------- Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) ------------------------------------------------------------------------- */ -""" +Program: generate.py -""" -Import basic modules +Generates a simple initial ssDNA or dsDNA configuration from a given sequence. +For dsDNA the sequence should be preceded by the 'DOUBLE' keyword. + +Usage: +$$ python generate.py box_offset box_length sequence_file """ # for python2/3 compatibility from __future__ import print_function +#!/usr/bin/env python +""" +Import basic modules +""" import sys, os, timeit from timeit import default_timer as timer diff --git a/examples/PACKAGES/cgdna/util/lmp2vis.py b/examples/PACKAGES/cgdna/util/lmp2vis.py index 9ce856b745..ac74bdb9f6 100644 --- a/examples/PACKAGES/cgdna/util/lmp2vis.py +++ b/examples/PACKAGES/cgdna/util/lmp2vis.py @@ -1,4 +1,3 @@ -#!/usr/bin/env python """ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator @@ -32,6 +31,13 @@ The LAMMPS trajectory input file needs to contain the following data columns: id mol type x y z vx vy vz c_quat[1] c_quat[2] c_quat[3] c_quat[4] """ +# for python2/3 compatibility +from __future__ import print_function +#!/usr/bin/env python + +""" +Import basic modules +""" import sys, math, subprocess # converts quaternion DOF into local body reference frame diff --git a/examples/PACKAGES/cgdna/util/nbps.py b/examples/PACKAGES/cgdna/util/nbps.py index 6a60550750..d48633f391 100644 --- a/examples/PACKAGES/cgdna/util/nbps.py +++ b/examples/PACKAGES/cgdna/util/nbps.py @@ -1,4 +1,3 @@ -#!/usr/bin/env python """ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator @@ -17,16 +16,23 @@ Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) ------------------------------------------------------------------------- */ -Program: +Program: nbps.py + +Calculates the number of base pairs based on proximity of hydrogen bonding +interaction sites in oxDNA2. Usage: -$$ python +$$ python nbps.py input_filename output_filename Requirements: The LAMMPS trajectory input file needs to contain the following data columns: id mol type x y z c_quat[1] c_quat[2] c_quat[3] c_quat[4] """ +# for python2/3 compatibility +from __future__ import print_function +#!/usr/bin/env python + import sys, math, subprocess # converts quaternion DOF into local body reference frame