From db7aa98b6e9f5455944e5116bb4416e01dcb212d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 14 Jan 2015 16:22:39 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12938
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/USER-MISC/fix_srp.cpp | 4 ++--
src/region.cpp | 23 +++++++++++------------
2 files changed, 13 insertions(+), 14 deletions(-)
diff --git a/src/USER-MISC/fix_srp.cpp b/src/USER-MISC/fix_srp.cpp
index c213edf2d3..833dc41d28 100644
--- a/src/USER-MISC/fix_srp.cpp
+++ b/src/USER-MISC/fix_srp.cpp
@@ -162,8 +162,8 @@ void FixSRP::setup_pre_force(int zz)
xold[i][2] = x[i][2];
}
- int *tag = atom->tag;
- int tagold[nall];
+ tagint *tag = atom->tag;
+ tagint tagold[nall];
for(int i = 0; i < nall; i++){
tagold[i]=tag[i];
diff --git a/src/region.cpp b/src/region.cpp
index da6b4293c0..9c0897ecb1 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -241,17 +241,16 @@ void Region::inverse_transform(double &x, double &y, double &z)
rotate x,y,z by angle via right-hand rule around point and runit normal
sign of angle determines whether rotating forward/backward in time
return updated x,y,z
- P = point = vector = point of rotation
- R = vector = axis of rotation
- w = omega of rotation (from period)
- X0 = x,y,z = initial coord of atom
+ R = vector axis of rotation
+ P = point = point to rotate around
R0 = runit = unit vector for R
- C = (X0 dot R0) R0 = projection of atom coord onto R
+ X0 = x,y,z = initial coord of atom
D = X0 - P = vector from P to X0
- A = D - C = vector from R line to X0
- B = R0 cross A = vector perp to A in plane of rotation
+ C = (D dot R0) R0 = projection of D onto R, i.e. Dparallel
+ A = D - C = vector from R line to X0, i.e. Dperp
+ B = R0 cross A = vector perp to A in plane of rotation, same len as A
A,B define plane of circular rotation around R line
- x,y,z = P + C + A cos(w*dt) + B sin(w*dt)
+ new x,y,z = P + C + A cos(angle) + B sin(angle)
------------------------------------------------------------------------- */
void Region::rotate(double &x, double &y, double &z, double angle)
@@ -260,13 +259,13 @@ void Region::rotate(double &x, double &y, double &z, double angle)
double sine = sin(angle);
double cosine = cos(angle);
- double x0dotr = x*runit[0] + y*runit[1] + z*runit[2];
- c[0] = x0dotr * runit[0];
- c[1] = x0dotr * runit[1];
- c[2] = x0dotr * runit[2];
d[0] = x - point[0];
d[1] = y - point[1];
d[2] = z - point[2];
+ double x0dotr = d[0]*runit[0] + d[1]*runit[1] + d[2]*runit[2];
+ c[0] = x0dotr * runit[0];
+ c[1] = x0dotr * runit[1];
+ c[2] = x0dotr * runit[2];
a[0] = d[0] - c[0];
a[1] = d[1] - c[1];
a[2] = d[2] - c[2];
--
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