Merge pull request #481 from akohlmey/collected-small-changes

Collected small updates and bugfixes
This commit is contained in:
sjplimp 2017-05-18 09:01:04 -06:00 committed by GitHub
commit 683f3d9d2a
7 changed files with 19 additions and 18 deletions

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@ -158,7 +158,7 @@ $(VENV):
@( \ @( \
virtualenv -p $(PYTHON) $(VENV); \ virtualenv -p $(PYTHON) $(VENV); \
. $(VENV)/bin/activate; \ . $(VENV)/bin/activate; \
pip install Sphinx; \ pip install Sphinx==1.5.6; \
pip install sphinxcontrib-images; \ pip install sphinxcontrib-images; \
deactivate;\ deactivate;\
) )

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@ -14,10 +14,10 @@ dihedral_style spherical :pre
[Examples:] [Examples:]
dihedral_coeff 1 1 286.1 1 124 1 1 90.0 0 1 90.0 0 dihedral_coeff 1 1 286.1 1 124 1 1 90.0 0 1 90.0 0
dihedral_coeff 1 3 286.1 1 114 1 1 90 0 1 90.0 0 & dihedral_coeff 1 3 69.3 1 93.9 1 1 90 0 1 90 0 &
17.3 0 0.0 0 1 158 1 0 0.0 0 & 49.1 0 0.00 0 1 74.4 1 0 0.00 0 &
15.1 0 0.0 0 0 0.0 0 1 167.3 1 :pre 25.2 0 0.00 0 0 0.00 0 1 48.1 1
[Description:] [Description:]
@ -35,13 +35,14 @@ the dihedral interaction even if it requires adding additional terms to
the expansion (as was done in the second example). A careful choice of the expansion (as was done in the second example). A careful choice of
parameters can prevent singularities that occur with traditional parameters can prevent singularities that occur with traditional
force-fields whenever theta1 or theta2 approach 0 or 180 degrees. force-fields whenever theta1 or theta2 approach 0 or 180 degrees.
The last example above corresponds to an interaction with a single energy The last example above corresponds to an interaction with a single energy
minima located at phi=114, theta1=158, theta2=167.3 degrees, and it remains minima located near phi=93.9, theta1=74.4, theta2=48.1 degrees, and it remains
numerically stable at all angles (phi, theta1, theta2). In this example, numerically stable at all angles (phi, theta1, theta2). In this example,
the coefficients 17.3, and 15.1 can be physically interpreted as the the coefficients 49.1, and 25.2 can be physically interpreted as the
harmonic spring constants for theta1 and theta2 around their minima. harmonic spring constants for theta1 and theta2 around their minima.
The coefficient 286.1 is the harmonic spring constant for phi after The coefficient 69.3 is the harmonic spring constant for phi after
division by sin(158)*sin(167.3) (the minima positions for theta1 and theta2). division by sin(74.4)*sin(48.1) (the minima positions for theta1 and theta2).
The following coefficients must be defined for each dihedral type via the The following coefficients must be defined for each dihedral type via the
"dihedral_coeff"_dihedral_coeff.html command as in the example above, or in "dihedral_coeff"_dihedral_coeff.html command as in the example above, or in

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@ -128,7 +128,7 @@ The B parameter is converted to a distance (sigma), before mixing
afterwards (using B=sigma^2). afterwards (using B=sigma^2).
Negative A values are converted to positive A values (using abs(A)) Negative A values are converted to positive A values (using abs(A))
before mixing, and converted back after mixing before mixing, and converted back after mixing
(by multiplying by sign(Ai)*sign(Aj)). (by multiplying by min(sign(Ai),sign(Aj))).
This way, if either particle is repulsive (if Ai<0 or Aj<0), This way, if either particle is repulsive (if Ai<0 or Aj<0),
then the default interaction between both particles will be repulsive. then the default interaction between both particles will be repulsive.

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@ -33,7 +33,7 @@ atoms J, I, and K centered on atom I. The five functions Phi, U, rho,
f, and g are represented by cubic splines. f, and g are represented by cubic splines.
The {meam/spline} style also supports a new style multicomponent The {meam/spline} style also supports a new style multicomponent
modified embedded-atom method (MEAM) potential "(Zhang)"_#Zhang1, where modified embedded-atom method (MEAM) potential "(Zhang)"_#Zhang4, where
the total energy E is given by the total energy E is given by
:c,image(Eqs/pair_meam_spline_multicomponent.jpg) :c,image(Eqs/pair_meam_spline_multicomponent.jpg)
@ -164,5 +164,5 @@ for more info.
Kress, Modelling Simulation Materials Science Engineering, 8, 825 Kress, Modelling Simulation Materials Science Engineering, 8, 825
(2000). (2000).
:link(Zhang1) :link(Zhang4)
[(Zhang)] Zhang and Trinkle, Computational Materials Science, 124, 204-210 (2016). [(Zhang)] Zhang and Trinkle, Computational Materials Science, 124, 204-210 (2016).

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@ -15,7 +15,7 @@ rerun file1 file2 ... keyword args ... :pre
file1,file2,... = dump file(s) to read :ulb,l file1,file2,... = dump file(s) to read :ulb,l
one or more keywords may be appended, keyword {dump} must appear and be last :l one or more keywords may be appended, keyword {dump} must appear and be last :l
keyword = {first} or {last} or {every} or {skip} or {start} or {stop} or {dump} keyword = {first} or {last} or {every} or {skip} or {start} or {stop} or {dump}
{first} args = Nfirts {first} args = Nfirst
Nfirst = dump timestep to start on Nfirst = dump timestep to start on
{last} args = Nlast {last} args = Nlast
Nlast = dumptimestep to stop on Nlast = dumptimestep to stop on

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@ -61,7 +61,7 @@ keyword/value parameters. Not all options are used by each style.
Each option has a default as listed below. Each option has a default as listed below.
The {create} style generates an ensemble of velocities using a random The {create} style generates an ensemble of velocities using a random
number generator with the specified seed as the specified temperature. number generator with the specified seed at the specified temperature.
The {set} style sets the velocities of all atoms in the group to the The {set} style sets the velocities of all atoms in the group to the
specified values. If any component is specified as NULL, then it is specified values. If any component is specified as NULL, then it is

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@ -393,10 +393,10 @@ void PairLJCharmmfswCoulCharmmfsh::write_restart(FILE *fp)
for (j = i; j <= atom->ntypes; j++) { for (j = i; j <= atom->ntypes; j++) {
fwrite(&setflag[i][j],sizeof(int),1,fp); fwrite(&setflag[i][j],sizeof(int),1,fp);
if (setflag[i][j]) { if (setflag[i][j]) {
fwrite(&epsilon[i][j],sizeof(double),1,fp); fwrite(&epsilon[i][j],sizeof(double),1,fp);
fwrite(&sigma[i][j],sizeof(double),1,fp); fwrite(&sigma[i][j],sizeof(double),1,fp);
fwrite(&eps14[i][j],sizeof(double),1,fp); fwrite(&eps14[i][j],sizeof(double),1,fp);
fwrite(&sigma14[i][j],sizeof(double),1,fp); fwrite(&sigma14[i][j],sizeof(double),1,fp);
} }
} }
} }