ad few more manual updates of outdated, mistyped or no longer available URLs
This commit is contained in:
@ -14,7 +14,7 @@
|
|||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
Contributing authors: Naveen Michaud-Agrawal (Johns Hopkins U)
|
Contributing authors: Naveen Michaud-Agrawal (Johns Hopkins U)
|
||||||
open-source XDR routines from
|
open-source XDR routines from
|
||||||
Frans van Hoesel (http://md.chem.rug.nl/hoesel)
|
Frans van Hoesel (https://www.rug.nl/staff/f.h.j.van.hoesel/)
|
||||||
are included in this file
|
are included in this file
|
||||||
Axel Kohlmeyer (Temple U)
|
Axel Kohlmeyer (Temple U)
|
||||||
port to platforms without XDR support
|
port to platforms without XDR support
|
||||||
|
|||||||
@ -16,7 +16,7 @@
|
|||||||
|
|
||||||
This source file implements the asymmetric version of the enhanced heat
|
This source file implements the asymmetric version of the enhanced heat
|
||||||
exchange (eHEX/a) algorithm. The paper is available for download on
|
exchange (eHEX/a) algorithm. The paper is available for download on
|
||||||
arXiv: http://arxiv.org/pdf/1507.07081.pdf.
|
arXiv: https://arxiv.org/pdf/1507.07081.pdf.
|
||||||
|
|
||||||
This file is based on fix_heat.cpp written by Paul Crozier (SNL)
|
This file is based on fix_heat.cpp written by Paul Crozier (SNL)
|
||||||
which implements the heat exchange (HEX) algorithm.
|
which implements the heat exchange (HEX) algorithm.
|
||||||
|
|||||||
@ -457,7 +457,7 @@ void DynamicalMatrix::dynmat_clear(double **dynmat)
|
|||||||
void DynamicalMatrix::convert_units(const char *style)
|
void DynamicalMatrix::convert_units(const char *style)
|
||||||
{
|
{
|
||||||
// physical constants from:
|
// physical constants from:
|
||||||
// http://physics.nist.gov/cuu/Constants/Table/allascii.txt
|
// https://physics.nist.gov/cuu/Constants/Table/allascii.txt
|
||||||
// using thermochemical calorie = 4.184 J
|
// using thermochemical calorie = 4.184 J
|
||||||
|
|
||||||
if (strcmp(style,"lj") == 0) {
|
if (strcmp(style,"lj") == 0) {
|
||||||
|
|||||||
@ -451,7 +451,7 @@ void ThirdOrder::force_clear()
|
|||||||
void ThirdOrder::convert_units(const char *style)
|
void ThirdOrder::convert_units(const char *style)
|
||||||
{
|
{
|
||||||
// physical constants from:
|
// physical constants from:
|
||||||
// http://physics.nist.gov/cuu/Constants/Table/allascii.txt
|
// https://physics.nist.gov/cuu/Constants/Table/allascii.txt
|
||||||
// using thermochemical calorie = 4.184 J
|
// using thermochemical calorie = 4.184 J
|
||||||
|
|
||||||
if (strcmp(style,"lj") == 0) {
|
if (strcmp(style,"lj") == 0) {
|
||||||
|
|||||||
@ -517,7 +517,7 @@ double PairTriSurf::memory_usage() {
|
|||||||
% The algorithm is based on
|
% The algorithm is based on
|
||||||
% "David Eberly, 'Distance Between Point and Triangle in 3D',
|
% "David Eberly, 'Distance Between Point and Triangle in 3D',
|
||||||
% Geometric Tools, LLC, (1999)"
|
% Geometric Tools, LLC, (1999)"
|
||||||
% http:\\www.geometrictools.com/Documentation/DistancePoint3Triangle3.pdf
|
% https://www.geometrictools.com/Documentation/DistancePoint3Triangle3.pdf
|
||||||
%
|
%
|
||||||
% ^t
|
% ^t
|
||||||
% \ |
|
% \ |
|
||||||
@ -739,7 +739,7 @@ double PairTriSurf::memory_usage() {
|
|||||||
* % The algorithm is based on
|
* % The algorithm is based on
|
||||||
% "David Eberly, 'Distance Between Point and Triangle in 3D',
|
% "David Eberly, 'Distance Between Point and Triangle in 3D',
|
||||||
% Geometric Tools, LLC, (1999)"
|
% Geometric Tools, LLC, (1999)"
|
||||||
% http:\\www.geometrictools.com/Documentation/DistancePoint3Triangle3.pdf
|
% https://www.geometrictools.com/Documentation/DistancePoint3Triangle3.pdf
|
||||||
*/
|
*/
|
||||||
|
|
||||||
void PairTriSurf::PointTriangleDistance(const Vector3d sourcePosition, const Vector3d TRI0, const Vector3d TRI1,
|
void PairTriSurf::PointTriangleDistance(const Vector3d sourcePosition, const Vector3d TRI0, const Vector3d TRI1,
|
||||||
|
|||||||
@ -15,11 +15,11 @@
|
|||||||
|
|
||||||
This class contains functions to calculate the evolution of the periodic
|
This class contains functions to calculate the evolution of the periodic
|
||||||
simulation box under elongational flow as described by Matthew Dobson
|
simulation box under elongational flow as described by Matthew Dobson
|
||||||
in the arXiv preprint at http://arxiv.org/abs/1408.7078
|
in the arXiv preprint at https://arxiv.org/abs/1408.7078
|
||||||
|
|
||||||
Additionally, there are methods to do a lattice reduction to further
|
Additionally, there are methods to do a lattice reduction to further
|
||||||
reduce the simulation box using the method of Igor Semaev at
|
reduce the simulation box using the method of Igor Semaev at
|
||||||
http://link.springer.com/chapter/10.1007%2F3-540-44670-2_13
|
https://link.springer.com/chapter/10.1007%2F3-540-44670-2_13
|
||||||
*/
|
*/
|
||||||
|
|
||||||
#include <cmath>
|
#include <cmath>
|
||||||
|
|||||||
@ -418,10 +418,9 @@ void KSpace::lamda2xvector(double *lamda, double *v)
|
|||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
convert a sphere in box coords to an ellipsoid in lamda (0-1)
|
convert a sphere in box coords to an ellipsoid in lamda (0-1)
|
||||||
coords and return the tight (axis-aligned) bounding box, does not
|
coords and return the tight (axis-aligned) bounding box, does not
|
||||||
preserve vector magnitude
|
preserve vector magnitude see:
|
||||||
see http://www.loria.fr/~shornus/ellipsoid-bbox.html and
|
http://www.loria.fr/~shornus/ellipsoid-bbox.html (no longer online) and
|
||||||
http://yiningkarlli.blogspot.com/2013/02/
|
https://yiningkarlli.blogspot.com/2013/02/bounding-boxes-for-ellipsoidsfigure.html
|
||||||
bounding-boxes-for-ellipsoidsfigure.html
|
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
void KSpace::kspacebbox(double r, double *b)
|
void KSpace::kspacebbox(double r, double *b)
|
||||||
|
|||||||
@ -453,7 +453,7 @@ void inertia_line(double length, double theta, double mass, double *inertia)
|
|||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
compute space-frame inertia tensor of a triangle
|
compute space-frame inertia tensor of a triangle
|
||||||
v0,v1,v2 = 3 vertices of triangle
|
v0,v1,v2 = 3 vertices of triangle
|
||||||
from http://en.wikipedia.org/wiki/Inertia_tensor_of_triangle
|
from https://en.wikipedia.org/wiki/List_of_moments_of_inertia
|
||||||
inertia tensor = a/24 (v0^2 + v1^2 + v2^2 + (v0+v1+v2)^2) I - a Vt S V
|
inertia tensor = a/24 (v0^2 + v1^2 + v2^2 + (v0+v1+v2)^2) I - a Vt S V
|
||||||
a = 2*area of tri = |(v1-v0) x (v2-v0)|
|
a = 2*area of tri = |(v1-v0) x (v2-v0)|
|
||||||
I = 3x3 identity matrix
|
I = 3x3 identity matrix
|
||||||
|
|||||||
@ -16,7 +16,7 @@
|
|||||||
improved CG and backtrack ls, added quadratic ls
|
improved CG and backtrack ls, added quadratic ls
|
||||||
Sources: Numerical Recipes frprmn routine
|
Sources: Numerical Recipes frprmn routine
|
||||||
"Conjugate Gradient Method Without the Agonizing Pain" by
|
"Conjugate Gradient Method Without the Agonizing Pain" by
|
||||||
JR Shewchuk, http://www-2.cs.cmu.edu/~jrs/jrspapers.html#cg
|
JR Shewchuk, https://www.cs.cmu.edu/~quake-papers/painless-conjugate-gradient.pdf
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
#include "min.h"
|
#include "min.h"
|
||||||
|
|||||||
@ -18,7 +18,7 @@
|
|||||||
added forcezero ls
|
added forcezero ls
|
||||||
Sources: Numerical Recipes frprmn routine
|
Sources: Numerical Recipes frprmn routine
|
||||||
"Conjugate Gradient Method Without the Agonizing Pain" by
|
"Conjugate Gradient Method Without the Agonizing Pain" by
|
||||||
JR Shewchuk, http://www-2.cs.cmu.edu/~jrs/jrspapers.html#cg
|
JR Shewchuk, https://www.cs.cmu.edu/~quake-papers/painless-conjugate-gradient.pdf
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
#include "min_linesearch.h"
|
#include "min_linesearch.h"
|
||||||
|
|||||||
@ -124,7 +124,7 @@ void Update::init()
|
|||||||
void Update::set_units(const char *style)
|
void Update::set_units(const char *style)
|
||||||
{
|
{
|
||||||
// physical constants from:
|
// physical constants from:
|
||||||
// http://physics.nist.gov/cuu/Constants/Table/allascii.txt
|
// https://physics.nist.gov/cuu/Constants/Table/allascii.txt
|
||||||
// using thermochemical calorie = 4.184 J
|
// using thermochemical calorie = 4.184 J
|
||||||
|
|
||||||
double dt_old = dt;
|
double dt_old = dt;
|
||||||
|
|||||||
Reference in New Issue
Block a user