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cosmetic changes: whitespace and include file order

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This commit is contained in:
Axel Kohlmeyer
2021-04-23 15:05:06 -04:00
parent 49b540381c
commit d60c630e56
2 changed files with 26 additions and 26 deletions
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30
src/USER-MISC/pair_dpd_ext.cpp
View File

@ -20,17 +20,17 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "pair_dpd_ext.h" #include "pair_dpd_ext.h"
#include <cmath>
#include "atom.h" #include "atom.h"
#include "comm.h" #include "comm.h"
#include "update.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "random_mars.h"
#include "memory.h"
#include "error.h" #include "error.h"
#include "force.h"
#include "memory.h"
#include "neigh_list.h"
#include "neighbor.h"
#include "random_mars.h"
#include "update.h"
#include <cmath>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -126,23 +126,23 @@ void PairDPDExt::compute(int eflag, int vflag)
delvy = vytmp - v[j][1]; delvy = vytmp - v[j][1];
delvz = vztmp - v[j][2]; delvz = vztmp - v[j][2];
dot = delx*delvx + dely*delvy + delz*delvz; dot = delx*delvx + dely*delvy + delz*delvz;
P[0][0] = 1.0 - delx*delx*rinv*rinv; P[0][0] = 1.0 - delx*delx*rinv*rinv;
P[0][1] = - delx*dely*rinv*rinv; P[0][1] = - delx*dely*rinv*rinv;
P[0][2] = - delx*delz*rinv*rinv; P[0][2] = - delx*delz*rinv*rinv;
P[1][0] = P[0][1]; P[1][0] = P[0][1];
P[1][1] = 1.0 - dely*dely*rinv*rinv; P[1][1] = 1.0 - dely*dely*rinv*rinv;
P[1][2] = - dely*delz*rinv*rinv; P[1][2] = - dely*delz*rinv*rinv;
P[2][0] = P[0][2]; P[2][0] = P[0][2];
P[2][1] = P[1][2]; P[2][1] = P[1][2];
P[2][2] = 1.0 - delz*delz*rinv*rinv; P[2][2] = 1.0 - delz*delz*rinv*rinv;
wd = 1.0 - r/cut[itype][jtype]; wd = 1.0 - r/cut[itype][jtype];
wdPar = pow(wd,ws[itype][jtype]); wdPar = pow(wd,ws[itype][jtype]);
wdPerp = pow(wd,wsT[itype][jtype]); wdPerp = pow(wd,wsT[itype][jtype]);
randnum = random->gaussian(); randnum = random->gaussian();
randnumx = random->gaussian(); randnumx = random->gaussian();
randnumy = random->gaussian(); randnumy = random->gaussian();
@ -156,7 +156,7 @@ void PairDPDExt::compute(int eflag, int vflag)
// random force - parallel // random force - parallel
fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt; fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpairx = fpair*rinv*delx; fpairx = fpair*rinv*delx;
fpairy = fpair*rinv*dely; fpairy = fpair*rinv*dely;
fpairz = fpair*rinv*delz; fpairz = fpair*rinv*delz;
@ -176,7 +176,7 @@ void PairDPDExt::compute(int eflag, int vflag)
(P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt; (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
fpairz += sigmaT[itype][jtype]*wdPerp* fpairz += sigmaT[itype][jtype]*wdPerp*
(P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt; (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
fpairx *= factor_dpd; fpairx *= factor_dpd;
fpairy *= factor_dpd; fpairy *= factor_dpd;
fpairz *= factor_dpd; fpairz *= factor_dpd;
@ -190,7 +190,7 @@ void PairDPDExt::compute(int eflag, int vflag)
f[j][2] -= fpairz; f[j][2] -= fpairz;
} }
if (eflag) { if (eflag) {
// unshifted eng of conservative term: // unshifted eng of conservative term:
// evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
// eng shifted to 0.0 at cutoff // eng shifted to 0.0 at cutoff

22
src/USER-MISC/pair_dpd_ext_tstat.cpp
View File

@ -17,15 +17,15 @@
#include "pair_dpd_ext_tstat.h" #include "pair_dpd_ext_tstat.h"
#include <cmath>
#include "atom.h" #include "atom.h"
#include "update.h" #include "comm.h"
#include "error.h"
#include "force.h" #include "force.h"
#include "neigh_list.h" #include "neigh_list.h"
#include "comm.h"
#include "random_mars.h" #include "random_mars.h"
#include "error.h" #include "update.h"
#include <cmath>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -114,23 +114,23 @@ void PairDPDExtTstat::compute(int eflag, int vflag)
delvy = vytmp - v[j][1]; delvy = vytmp - v[j][1];
delvz = vztmp - v[j][2]; delvz = vztmp - v[j][2];
dot = delx*delvx + dely*delvy + delz*delvz; dot = delx*delvx + dely*delvy + delz*delvz;
P[0][0] = 1.0 - delx*delx*rinv*rinv; P[0][0] = 1.0 - delx*delx*rinv*rinv;
P[0][1] = - delx*dely*rinv*rinv; P[0][1] = - delx*dely*rinv*rinv;
P[0][2] = - delx*delz*rinv*rinv; P[0][2] = - delx*delz*rinv*rinv;
P[1][0] = P[0][1]; P[1][0] = P[0][1];
P[1][1] = 1.0 - dely*dely*rinv*rinv; P[1][1] = 1.0 - dely*dely*rinv*rinv;
P[1][2] = - dely*delz*rinv*rinv; P[1][2] = - dely*delz*rinv*rinv;
P[2][0] = P[0][2]; P[2][0] = P[0][2];
P[2][1] = P[1][2]; P[2][1] = P[1][2];
P[2][2] = 1.0 - delz*delz*rinv*rinv; P[2][2] = 1.0 - delz*delz*rinv*rinv;
wd = 1.0 - r/cut[itype][jtype]; wd = 1.0 - r/cut[itype][jtype];
wdPar = pow(wd,ws[itype][jtype]); wdPar = pow(wd,ws[itype][jtype]);
wdPerp = pow(wd,wsT[itype][jtype]); wdPerp = pow(wd,wsT[itype][jtype]);
randnum = random->gaussian(); randnum = random->gaussian();
randnumx = random->gaussian(); randnumx = random->gaussian();
randnumy = random->gaussian(); randnumy = random->gaussian();
@ -141,7 +141,7 @@ void PairDPDExtTstat::compute(int eflag, int vflag)
// random force - parallel // random force - parallel
fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt; fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpairx = fpair*rinv*delx; fpairx = fpair*rinv*delx;
fpairy = fpair*rinv*dely; fpairy = fpair*rinv*dely;
fpairz = fpair*rinv*delz; fpairz = fpair*rinv*delz;
@ -161,7 +161,7 @@ void PairDPDExtTstat::compute(int eflag, int vflag)
(P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt; (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
fpairz += sigmaT[itype][jtype]*wdPerp* fpairz += sigmaT[itype][jtype]*wdPerp*
(P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt; (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
fpairx *= factor_dpd; fpairx *= factor_dpd;
fpairy *= factor_dpd; fpairy *= factor_dpd;
fpairz *= factor_dpd; fpairz *= factor_dpd;