Exemplos de MMM2D_dielectric_layers_force_contribution em C++ (Cpp)

Exemplo n.º 1

Arquivo: forces.c Projeto: RudolfWeeber/espresso-virtual-sites

void calc_long_range_forces()
{
#ifdef ELECTROSTATICS  
  /* calculate k-space part of electrostatic interaction. */
  switch (coulomb.method) {
#ifdef ELP3M
  case COULOMB_ELC_P3M:
    if (elc_params.dielectric_contrast_on) {
      ELC_P3M_modify_p3m_sums_both();
      ELC_P3M_charge_assign_both();
      ELC_P3M_self_forces();
    }
    else
      P3M_charge_assign();

    P3M_calc_kspace_forces_for_charges(1,0);

    if (elc_params.dielectric_contrast_on)
      ELC_P3M_restore_p3m_sums();
 
    ELC_add_force(); 

    break;
  case COULOMB_P3M:
    P3M_charge_assign();
#ifdef NPT
    if(integ_switch == INTEG_METHOD_NPT_ISO)
      nptiso.p_vir[0] += P3M_calc_kspace_forces_for_charges(1,1);
    else
#endif
      P3M_calc_kspace_forces_for_charges(1,0);
    break;
#endif
  case COULOMB_EWALD:
#ifdef NPT
    if(integ_switch == INTEG_METHOD_NPT_ISO)
      nptiso.p_vir[0] += EWALD_calc_kspace_forces(1,1);
    else
#endif
      EWALD_calc_kspace_forces(1,0);
    break;
  case COULOMB_MAGGS:
    maggs_calc_e_forces();
    break;
  case COULOMB_MMM2D:
    MMM2D_add_far_force();
    MMM2D_dielectric_layers_force_contribution();
  }
#endif  /*ifdef ELECTROSTATICS */

#ifdef MAGNETOSTATICS  
  /* calculate k-space part of the magnetostatic interaction. */
  switch (coulomb.Dmethod) {
#ifdef ELP3M
#ifdef MDLC
  case DIPOLAR_MDLC_P3M:
     add_mdlc_force_corrections();
    //fall through 
#endif
  case DIPOLAR_P3M:
    P3M_dipole_assign();
#ifdef NPT
    if(integ_switch == INTEG_METHOD_NPT_ISO) {
      nptiso.p_vir[0] += P3M_calc_kspace_forces_for_dipoles(1,1);
      fprintf(stderr,"dipolar_P3M at this moment is added to p_vir[0]\n");    
    } else
#endif
      P3M_calc_kspace_forces_for_dipoles(1,0);

      break;
#endif
#ifdef DAWAANR
  case DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA: 
      dawaanr_calculations(1,0);
      break;
#endif
#ifdef MAGNETIC_DIPOLAR_DIRECT_SUM
#ifdef MDLC
  case DIPOLAR_MDLC_DS:
     add_mdlc_force_corrections();
    //fall through 
#endif
  case DIPOLAR_DS: 
        magnetic_dipolar_direct_sum_calculations(1,0);
      break;
#endif

  }
#endif  /*ifdef MAGNETOSTATICS */
}

Exemplo n.º 2

Arquivo: forces.cpp Projeto: gizeminci/THREE-PARTICLE-BINDING-INCI2014

void calc_long_range_forces()
{
#ifdef ELECTROSTATICS  
  /* calculate k-space part of electrostatic interaction. */
  if (!(iccp3m_initialized && iccp3m_cfg.set_flag)) {
    switch (coulomb.method) {
  #ifdef P3M
    case COULOMB_ELC_P3M:
      if (elc_params.dielectric_contrast_on) {
        ELC_P3M_modify_p3m_sums_both();
        ELC_p3m_charge_assign_both();
        ELC_P3M_self_forces();
      }
      else
        p3m_charge_assign();
  
      p3m_calc_kspace_forces(1,0);
  
      if (elc_params.dielectric_contrast_on)
        ELC_P3M_restore_p3m_sums();
   
      ELC_add_force(); 
  
      break;
#ifdef CUDA
    case COULOMB_P3M_GPU:
      if (this_node == 0) p3m_gpu_add_farfield_force();
  #ifdef NPT
      printf("NPT can not be used in conjunction with the GPU P3M\n"); //TODO fix this?
      exit(1); //TODO ALTERNATIVELY CHECK IF BAROSTAT IS ACTUALLY ON
  #endif
      break;
#endif
    case COULOMB_P3M:
      p3m_charge_assign();
  #ifdef NPT
      if(integ_switch == INTEG_METHOD_NPT_ISO)
        nptiso.p_vir[0] += p3m_calc_kspace_forces(1,1);
      else
  #endif
        p3m_calc_kspace_forces(1,0);
      break;
  #endif
    case COULOMB_MAGGS:
      maggs_calc_forces();
      break;
    case COULOMB_MMM2D:
      MMM2D_add_far_force();
      MMM2D_dielectric_layers_force_contribution();
    }
  }
#endif  /*ifdef ELECTROSTATICS */

#ifdef DIPOLES  
  /* calculate k-space part of the magnetostatic interaction. */
  switch (coulomb.Dmethod) {
#ifdef DP3M
  case DIPOLAR_MDLC_P3M:
    add_mdlc_force_corrections();
    //fall through 
  case DIPOLAR_P3M:
    dp3m_dipole_assign();
#ifdef NPT
    if(integ_switch == INTEG_METHOD_NPT_ISO) {
      nptiso.p_vir[0] += dp3m_calc_kspace_forces(1,1);
      fprintf(stderr,"dipolar_P3M at this moment is added to p_vir[0]\n");    
    } else
#endif
      dp3m_calc_kspace_forces(1,0);
    
    break;
#endif
  case DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA: 
    dawaanr_calculations(1,0);
    break;
  case DIPOLAR_MDLC_DS:
    add_mdlc_force_corrections();
    //fall through 
  case DIPOLAR_DS: 
    magnetic_dipolar_direct_sum_calculations(1,0);
    break;
  }
#endif  /*ifdef DIPOLES */
}