ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Update Colvars to version 2020-07-07

Browse Source 
This update contains several fixes and small new features or usability
improvements.  Descriptions and authorship information can be accessed from
the pull requests listed below.

Skip the zero-step also when multiple run commands are executed in sequence (@giacomofiorin)
https://github.com/Colvars/colvars/pull/357

Do not accumulate data at step 0 (@giacomofiorin)
https://github.com/Colvars/colvars/pull/345

Support for symmetry permutations of atoms in RMSD (@jhenin)
https://github.com/Colvars/colvars/pull/344

Detect new grid parameters (@jhenin)
https://github.com/Colvars/colvars/pull/341

Only access the output streams in non-threaded regions (@giacomofiorin)
https://github.com/Colvars/colvars/pull/338

Fix incomplete setting of default colvarsRestartFrequency (@giacomofiorin)
https://github.com/Colvars/colvars/pull/334

Fix typo (@e-kwsm)
https://github.com/Colvars/colvars/pull/333

Convert the input keyword to lowercase in read_state_data_key (@HanatoK)
https://github.com/Colvars/colvars/pull/332

Implement reflecting b.c. for ext Lagrangian (@jhenin)
https://github.com/Colvars/colvars/pull/329
This commit is contained in:
Giacomo Fiorin
2020-09-04 14:46:27 -04:00
parent d995ed0d87
commit 85c394453c
45 changed files with 3238 additions and 1582 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
lib/colvars/colvarparse.cpp
View File

@ -853,7 +853,7 @@ colvarparse::read_block::~read_block()
std::istream & operator>> (std::istream &is, colvarparse::read_block const &rb)
{
size_t start_pos = is.tellg();
std::streampos start_pos = is.tellg();
std::string read_key, next;
if ( !(is >> read_key) || !(read_key == rb.key) ||