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coding style and whitespace cleanup to match LAMMPS style

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This commit is contained in:
Axel Kohlmeyer
2017-07-05 12:33:41 -04:00
parent 9fa4588eb7
commit 6eddc1a2ee
3 changed files with 271 additions and 281 deletions
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66
src/USER-MISC/fix_wall_ees.cpp
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@ -11,13 +11,25 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "math.h"
/* ----------------------------------------------------------------------
Contributing author: Abdoreza Ershadinia, a.ershadinia at gmail.com
------------------------------------------------------------------------- */
#include <math.h>
#include "math_extra.h"
#include "fix_wall_ees.h"
#include "atom.h"
#include "atom_vec.h"
#include "atom_vec_ellipsoid.h"
#include "domain.h"
#include "region.h"
#include "force.h"
#include "lattice.h"
#include "update.h"
#include "output.h"
#include "respa.h"
#include "error.h"
#include "math_extra.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -96,13 +108,13 @@ void FixWallEES::wall_particle(int m, int which, double coord)
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (side < 0)
delta = x[i][dim] - coord;
if (side < 0)
delta = x[i][dim] - coord;
else
delta = coord - x[i][dim];
delta = coord - x[i][dim];
if (delta >= cutoff[m])
continue;
continue;
double A[3][3] = {{0,0,0},{0,0,0},{0,0,0}};
double tempvec[3]= {0,0,0};
@ -168,37 +180,37 @@ void FixWallEES::wall_particle(int m, int which, double coord)
hms = delta - sigman;
fwall = side*(
-1*coeff4[m]/hhss2 +
coeff3[m] * ( 21*delta6 + 63*delta4*sigman2 + 27*delta2*sigman4 + sigman6 ) / hhss8
);
f[i][dim] -= fwall;
-1*coeff4[m]/hhss2 +
coeff3[m] * ( 21*delta6 + 63*delta4*sigman2 + 27*delta2*sigman4 + sigman6 ) / hhss8
);
f[i][dim] -= fwall;
ewall[0] += -1*coeff2[m] * ( 4*delta/sigman2/hhss + 2*log(hms/hps)/sigman3 ) +
coeff1[m] * ( 35*delta5 + 70*delta3*sigman2 + 15*delta*sigman4 ) / hhss7;
ewall[0] += -1*coeff2[m] * ( 4*delta/sigman2/hhss + 2*log(hms/hps)/sigman3 ) +
coeff1[m] * ( 35*delta5 + 70*delta3*sigman2 + 15*delta*sigman4 ) / hhss7;
ewall[m+1] += fwall;
ewall[m+1] += fwall;
twall = coeff6[m] * ( 6.*delta3/sigman4/hhss2 - 10.*delta/sigman2/hhss2 + 3.*log(hms/hps)/sigman5 ) +
coeff5[m] * ( 21.*delta5 + 30.*delta3*sigman2 + 5.*delta*sigman4 ) / hhss8 ;
twall = coeff6[m] * ( 6.*delta3/sigman4/hhss2 - 10.*delta/sigman2/hhss2 + 3.*log(hms/hps)/sigman5 ) +
coeff5[m] * ( 21.*delta5 + 30.*delta3*sigman2 + 5.*delta*sigman4 ) / hhss8 ;
MathExtra::matvec(Lx,nhat,tempvec);
MathExtra::transpose_matvec(A,tempvec,tempvec2);
for(int k = 0; k<3; k++) tempvec2[k] *= shape[k];
that[0] = MathExtra::dot3(SAn,tempvec2);
MathExtra::matvec(Lx,nhat,tempvec);
MathExtra::transpose_matvec(A,tempvec,tempvec2);
for(int k = 0; k<3; k++) tempvec2[k] *= shape[k];
that[0] = MathExtra::dot3(SAn,tempvec2);
MathExtra::matvec(Ly,nhat,tempvec);
MathExtra::transpose_matvec(A,tempvec,tempvec2);
for(int k = 0; k<3; k++) tempvec2[k] *= shape[k];
that[1] = MathExtra::dot3(SAn,tempvec2);
MathExtra::matvec(Ly,nhat,tempvec);
MathExtra::transpose_matvec(A,tempvec,tempvec2);
for(int k = 0; k<3; k++) tempvec2[k] *= shape[k];
that[1] = MathExtra::dot3(SAn,tempvec2);
MathExtra::matvec(Lz,nhat,tempvec);
MathExtra::transpose_matvec(A,tempvec,tempvec2);
for(int k = 0; k < 3; k++) tempvec2[k] *= shape[k];
that[2] = MathExtra::dot3(SAn,tempvec2);
MathExtra::matvec(Lz,nhat,tempvec);
MathExtra::transpose_matvec(A,tempvec,tempvec2);
for(int k = 0; k < 3; k++) tempvec2[k] *= shape[k];
that[2] = MathExtra::dot3(SAn,tempvec2);
for(int j = 0; j<3 ; j++)
for(int j = 0; j<3 ; j++)
tor[i][j] += twall * that[j];
}