Unverified Commit 749f1ff4 authored by Steve Plimpton's avatar Steve Plimpton Committed by GitHub
Browse files

Merge pull request #875 from akohlmey/collected-small-fixes 

Collected small changes and bug fixes for the next patch release
parents 654fec16 1fdb010c

doc/src/compute_displace_atom.txt

+1 −1
Original line number Diff line number Diff line
@@ -15,7 +15,7 @@ compute ID group-ID displace/atom :pre 
ID, group-ID are documented in "compute"_compute.html command :ulb,l

displace/atom = style name of this compute command :l

zero or more keyword/arg pairs may be appended :l

keyword = {refresh} :

keyword = {refresh} :l

  {replace} arg = name of per-atom variable :pre



:ule

doc/src/fix_reax_bonds.txt

+2 −0
Original line number Diff line number Diff line
@@ -34,6 +34,8 @@ written to {filename} on timesteps that are multiples of {Nevery}, 
including timestep 0.  For time-averaged chemical species analysis,

please see the "fix reaxc/c/species"_fix_reaxc_species.html command.



The specified group-ID is ignored by this fix.



The format of the output file should be reasonably self-explanatory.

The meaning of the column header abbreviations is as follows:

python/lammps.py

+33 −28
Original line number Diff line number Diff line
@@ -384,6 +384,11 @@ class lammps(object): 
      ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)

      return ptr

    if type == 2:

      if style == 0:

        self.lib.lammps_extract_compute.restype = POINTER(c_int)

        ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)

        return ptr[0]

      else:

        self.lib.lammps_extract_compute.restype = POINTER(POINTER(c_double))

        ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)

        return ptr

src/MOLECULE/angle_cosine_squared.cpp

+5 −1
Original line number Diff line number Diff line
@@ -34,7 +34,11 @@ using namespace MathConst; 


/* ---------------------------------------------------------------------- */



AngleCosineSquared::AngleCosineSquared(LAMMPS *lmp) : Angle(lmp) {}

AngleCosineSquared::AngleCosineSquared(LAMMPS *lmp) : Angle(lmp)

{

  k = NULL;

  theta0 = NULL;

}



/* ---------------------------------------------------------------------- */

src/MOLECULE/angle_harmonic.cpp

+5 −1
Original line number Diff line number Diff line
@@ -30,7 +30,11 @@ using namespace MathConst; 


/* ---------------------------------------------------------------------- */



AngleHarmonic::AngleHarmonic(LAMMPS *lmp) : Angle(lmp) {}

AngleHarmonic::AngleHarmonic(LAMMPS *lmp) : Angle(lmp)

{

  k = NULL;

  theta0 = NULL;

}



/* ---------------------------------------------------------------------- */

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