white space fix

doc/src/pair_dpd_coul_slater_long.rst

@@ -38,8 +38,8 @@ Description
 """""""""""
 
 Style *dpd/coul/slater/long* computes a force field for dissipative particle dynamics
-(DPD) following the exposition in :ref:`(Groot) <Groot1>` with the addition of 
+(DPD) following the exposition in :ref:`(Groot) <Groot1>` with the addition of
-electrostatic interactions. The coulombic forces in mesoscopic models 
+electrostatic interactions. The coulombic forces in mesoscopic models
 employ potentials without explicit excluded-volume interactions.
 The goal is to prevent artificial ionic pair formation by including a charge
 distribution in the Coulomb potential, following the formulation of
@@ -58,8 +58,8 @@ of 4 terms
    F^E      = & \frac{Cq_iq_j}{\epsilon r^2} \left( 1- exp\left( \frac{2r_{ij}}{\lambda} \right) \left( 1 + \frac{2r_{ij}}{\lambda} \left( 1 + \frac{r_{ij}}{\lambda} \right)\right) \right)
 
 where :math:`F^C` is a conservative force, :math:`F^D` is a dissipative
-force, :math:`F^R` is a random force, and :math:`F^E` is an electrostatic force.  
+force, :math:`F^R` is a random force, and :math:`F^E` is an electrostatic force.
-:math:`\hat{r_{ij}}` is a unit vector in the direction 
+:math:`\hat{r_{ij}}` is a unit vector in the direction
 :math:`r_i - r_j`, :math:`\vec{v}_{ij}` is
 the vector difference in velocities of the two atoms :math:`\vec{v}_i -
 \vec{v}_j`, :math:`\alpha` is a Gaussian random number with zero mean
@@ -68,9 +68,9 @@ weighting factor that varies between 0 and 1.  :math:`r_c` is the
 pairwise cutoff.  :math:`\sigma` is set equal to :math:`\sqrt{2 k_B T
 \gamma}`, where :math:`k_B` is the Boltzmann constant and *T* is the
 temperature parameter in the pair_style command.
-C is the same Coulomb conversion factor as in the pair_styles 
+C is the same Coulomb conversion factor as in the pair_styles
 coul/cut and coul/long. In this way the Coulomb
-interaction between ions is corrected at small distances r, and 
+interaction between ions is corrected at small distances r, and
 the long-range interactions are computed either by the Ewald or the PPPM technique.
 
 
@@ -174,4 +174,4 @@ is_charged = no
 
 .. _Melchor:
 
-**(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006).
+**(Melchor)** Gonzalez-Melchor, Mayoral, Velazquez, and Alejandre, J Chem Phys, 125, 224107 (2006).

lib/gpu/lal_dpd_coul_slater_long.cpp

@@ -46,7 +46,7 @@ template <class numtyp, class acctyp>
 int DPDChargedT::init(const int ntypes,
                double **host_cutsq, double **host_a0,
                double **host_gamma, double **host_sigma,
-               double **host_cut_dpd, double **host_cut_dpdsq, 
+               double **host_cut_dpd, double **host_cut_dpdsq,
                double **host_cut_slatersq, double **host_scale,
                double *host_special_lj,
                const bool tstat_only,
@@ -87,7 +87,7 @@ int DPDChargedT::init(const int ntypes,
     lj_types=max_shared_types;
     shared_types=true;
   }
-  
+
   // Allocate a host write buffer for data initialization
   UCL_H_Vec<numtyp> host_write_coul(lj_types*lj_types*32,*(this->ucl_device),
                                UCL_WRITE_ONLY);
@@ -114,7 +114,7 @@ int DPDChargedT::init(const int ntypes,
                          host_sigma,host_cut_dpd);
 
   cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
-  this->atom->type_pack4(ntypes,lj_types,cutsq,host_write,host_cutsq, 
+  this->atom->type_pack4(ntypes,lj_types,cutsq,host_write,host_cutsq,
                           host_cut_dpdsq, host_scale, host_cut_slatersq);
 
   double special_sqrt[4];

lib/gpu/lal_dpd_coul_slater_long.h

@@ -60,7 +60,7 @@ class DPDCharged : public BaseDPD<numtyp, acctyp> {
                     double **host_sigma, double **host_cut_dpd );
 
   void get_extra_data(double *host_q);
-  
+
   // --------------------------- TYPE DATA --------------------------
 
   /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd

lib/gpu/lal_dpd_coul_slater_long_ext.cpp

@@ -78,7 +78,7 @@ int dpd_charged_gpu_init(const int ntypes, double **host_cutsq, double **host_a0
       init_ok=DPDCMF.init(ntypes, host_cutsq, host_a0, host_gamma, host_sigma,
                          host_cut_dpd, host_cut_dpdsq, host_cut_slatersq,
                          host_scale, special_lj, false, inum, nall, max_nbors,
-                         maxspecial, cell_size, gpu_split, screen, 
+                         maxspecial, cell_size, gpu_split, screen,
                          host_special_coul,qqrd2e, g_ewald, lamda);
 
     DPDCMF.device->serialize_init();

src/DPD-BASIC/pair_dpd_coul_slater_long.cpp

@@ -85,7 +85,7 @@ void PairDPDCharged::compute(int eflag, int vflag)
   double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
   int *ilist,*jlist,*numneigh,**firstneigh;
   double slater_term;
-  
+
   evdwl = ecoul = 0.0;
   ev_init(eflag,vflag);
 
@@ -134,7 +134,7 @@ void PairDPDCharged::compute(int eflag, int vflag)
       delz = ztmp - x[j][2];
       rsq = delx*delx + dely*dely + delz*delz;
       jtype = type[j];
-      
+
       // forces if below maximum cutoff
       if (rsq < cutsq[itype][jtype]) {
         r = sqrt(rsq);
@@ -169,7 +169,7 @@ void PairDPDCharged::compute(int eflag, int vflag)
 
         } else forcedpd = 0.0;
 
-        // apply Slater electrostatic force if distance below Slater cutoff 
+        // apply Slater electrostatic force if distance below Slater cutoff
         // and the two species are charged
         if (rsq < cut_slatersq[itype][jtype]){
           r2inv = 1.0/rsq;
@@ -182,14 +182,14 @@ void PairDPDCharged::compute(int eflag, int vflag)
           forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term);
           if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*(1-slater_term);
           forcecoul *= r2inv;
-          
+
           if (eflag) {
             ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
             if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*(1.0-(1 + r/lamda)*exp(-2*r/lamda));
           }
 
         } else forcecoul = 0.0;
-        
+
         fpair = forcedpd + forcecoul;
 
         f[i][0] += delx*fpair;
@@ -200,7 +200,7 @@ void PairDPDCharged::compute(int eflag, int vflag)
           f[j][1] -= dely*fpair;
           f[j][2] -= delz*fpair;
         }
-        
+
 
         if (evflag) ev_tally(i,j,nlocal,newton_pair,
                              evdwl,ecoul,fpair,delx,dely,delz);
@@ -326,7 +326,7 @@ void PairDPDCharged::init_style()
     error->all(FLERR,"Pair dpd requires ghost atoms store velocity");
   if (!atom->q_flag)
     error->all(FLERR,"Pair style coul/slater/long requires atom attribute q");
-  
+
   // if newton off, forces between atoms ij will be double computed
   // using different random numbers
 
@@ -570,4 +570,4 @@ void *PairDPDCharged::extract(const char *str, int &dim)
     return (void *) scale;
   }
   return nullptr;
-}
+}

src/GPU/pair_dpd_coul_slater_long_gpu.cpp

@@ -323,7 +323,7 @@ void PairDPDChargedGPU::init_style()
   GPU_EXTRA::check_flag(success, error, world);
 
   if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL);
-  
+
 }
 
 /* ---------------------------------------------------------------------- */
@@ -353,7 +353,7 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag
   double *q = atom->q;
   double *special_coul = force->special_coul;
   double qqrd2e = force->qqrd2e;
-  
+
   evdwl = 0.0;
   ecoul = 0.0;
 
@@ -435,7 +435,7 @@ void PairDPDChargedGPU::cpu_compute(int start, int inum, int eflag, int /* vflag
 
         } else forcedpd = 0.0;
 
-        // apply Slater electrostatic force if distance below Slater cutoff 
+        // apply Slater electrostatic force if distance below Slater cutoff
         // and the two species are charged
         if (rsq < cut_slatersq[itype][jtype]){
           r2inv = 1.0/rsq;