Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

fix header length in dcd #1767

Merged
merged 6 commits into from
Feb 7, 2018
Merged

fix header length in dcd #1767

merged 6 commits into from
Feb 7, 2018

Commits on Feb 3, 2018

  1. fix header length information in dcd

    A DCD has two byte positions to store the length of the remark section. First a
    it reads number of bytes in the remark plus 4. Afterwards it has the number of
    80 character sections. These two numbers have to match. So far we wrote first
    that we use 164 chars and three 80 character blocks, 164 != 80*3 + 4
    
    Now we corrected that and state correctly we write 244 bytes in the remark
    section. We never noticed that because our reader ignores the information about
    the byte length on looks only at the number of blocks.
    
    As a side note here. DCD remarks always have have to be a multiple of 80 in
    length.
    kain88-de committed Feb 3, 2018
    Configuration menu
    Copy the full SHA
    6fdf06d View commit details
    Browse the repository at this point in the history
  2. DCDwriter now has a option to set istart

    Programs who use DCD have different conventions for istart, the starting frame
    of the trajectory. Because of this we now allow it to be set by the user.
    kain88-de committed Feb 3, 2018
    Configuration menu
    Copy the full SHA
    fd68f60 View commit details
    Browse the repository at this point in the history

Commits on Feb 6, 2018

  1. Configuration menu
    Copy the full SHA
    adaf9d9 View commit details
    Browse the repository at this point in the history
  2. update changelog

    kain88-de committed Feb 6, 2018
    Configuration menu
    Copy the full SHA
    b307e73 View commit details
    Browse the repository at this point in the history
  3. Update test_dcd.py

    richardjgowers authored and kain88-de committed Feb 6, 2018
    Configuration menu
    Copy the full SHA
    75b69bc View commit details
    Browse the repository at this point in the history
  4. proper null termination of remark string

    this might cause issues in other c libraries otherwise.
    document and fix null termination
    kain88-de committed Feb 6, 2018
    Configuration menu
    Copy the full SHA
    2c55dcd View commit details
    Browse the repository at this point in the history