Unverified Commit 15cd007d authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #2283 from abhiShandy/soft-test 

Add unit tests for /soft pair styles
parents 6f1055a9 5ee43467

doc/src/pair_fep_soft.rst

+5 −3
Original line number Diff line number Diff line
@@ -161,11 +161,11 @@ Examples 


   pair_style coul/long/soft 1.0 10.0 9.5

   pair_coeff * * 1.0

   pair_coeff 1 1 1.0 9.5

   pair_coeff 1 1 1.0



   pair_style tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8

   pair_coeff * * 1.0

   pair_coeff 1 1 1.0 9.5

   pair_coeff 1 1 1.0



   pair_style morse/soft 4 0.9 10.0

   pair_coeff * * 100.0 2.0 1.5 1.0
@@ -284,7 +284,9 @@ core. Hence, if used by themselves, there will be no repulsion to keep two 
oppositely charged particles from overlapping each other. In this case, if

:math:`\lambda = 1`, a singularity may occur.  These sub-styles are suitable to

represent charges embedded in the Lennard-Jones radius of another site (for

example hydrogen atoms in several water models).

example hydrogen atoms in several water models). The :math:`\lambda` must

be defined for each pair, and *coul/cut/soft* can accept an optional cutoff as

the second coefficient.



.. note::

src/KSPACE/pair_lj_charmm_coul_long.cpp

+2 −2
Original line number Diff line number Diff line
@@ -689,7 +689,7 @@ void PairLJCharmmCoulLong::init_style() 
  int irequest;

  int respa = 0;



  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {

  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {

    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;

    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;

  }
@@ -718,7 +718,7 @@ void PairLJCharmmCoulLong::init_style() 


  // set & error check interior rRESPA cutoffs



  if (strstr(update->integrate_style,"respa") &&

  if (utils::strmatch(update->integrate_style,"^respa") &&

      ((Respa *) update->integrate)->level_inner >= 0) {

    cut_respa = ((Respa *) update->integrate)->cutoff;

    cut_in_off = cut_respa[0];

src/KSPACE/pair_lj_cut_coul_long.cpp

+2 −2
Original line number Diff line number Diff line
@@ -659,7 +659,7 @@ void PairLJCutCoulLong::init_style() 
  int irequest;

  int respa = 0;



  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {

  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {

    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;

    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;

  }
@@ -676,7 +676,7 @@ void PairLJCutCoulLong::init_style() 


  // set rRESPA cutoffs



  if (strstr(update->integrate_style,"respa") &&

  if (utils::strmatch(update->integrate_style,"^respa") &&

      ((Respa *) update->integrate)->level_inner >= 0)

    cut_respa = ((Respa *) update->integrate)->cutoff;

  else cut_respa = NULL;

src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp

+13 −31
Original line number Diff line number Diff line
@@ -691,38 +691,20 @@ void PairLJCharmmCoulLongSoft::init_style() 
  // request regular or rRESPA neighbor lists



  int irequest;



  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {

  int respa = 0;



  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {

   if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;

   if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;

  }



    if (respa == 0) irequest = neighbor->request(this,instance_me);

    else if (respa == 1) {

  irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 1;

      neighbor->requests[irequest]->half = 0;

      neighbor->requests[irequest]->respainner = 1;

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 3;

      neighbor->requests[irequest]->half = 0;



  if (respa >= 1) {

   neighbor->requests[irequest]->respaouter = 1;

    } else {

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 1;

      neighbor->requests[irequest]->half = 0;

   neighbor->requests[irequest]->respainner = 1;

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 2;

      neighbor->requests[irequest]->half = 0;

      neighbor->requests[irequest]->respamiddle = 1;

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 3;

      neighbor->requests[irequest]->half = 0;

      neighbor->requests[irequest]->respaouter = 1;

  }



  } else irequest = neighbor->request(this,instance_me);

  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;



  // require cut_lj_inner < cut_lj
@@ -739,7 +721,7 @@ void PairLJCharmmCoulLongSoft::init_style() 


  // set & error check interior rRESPA cutoffs



  if (strstr(update->integrate_style,"respa") &&

  if (utils::strmatch(update->integrate_style,"^respa") &&

      ((Respa *) update->integrate)->level_inner >= 0) {

    cut_respa = ((Respa *) update->integrate)->cutoff;

    if (MIN(cut_lj,cut_coul) < cut_respa[3])

src/USER-FEP/pair_lj_cut_coul_long_soft.cpp

+10 −28
Original line number Diff line number Diff line
@@ -634,44 +634,26 @@ void PairLJCutCoulLongSoft::init_style() 
  // request regular or rRESPA neighbor lists



  int irequest;



  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {

  int respa = 0;



  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {

    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;

    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;

  }



    if (respa == 0) irequest = neighbor->request(this,instance_me);

    else if (respa == 1) {

  irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 1;

      neighbor->requests[irequest]->half = 0;

      neighbor->requests[irequest]->respainner = 1;

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 3;

      neighbor->requests[irequest]->half = 0;



  if (respa >= 1) {

    neighbor->requests[irequest]->respaouter = 1;

    } else {

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 1;

      neighbor->requests[irequest]->half = 0;

    neighbor->requests[irequest]->respainner = 1;

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 2;

      neighbor->requests[irequest]->half = 0;

      neighbor->requests[irequest]->respamiddle = 1;

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 3;

      neighbor->requests[irequest]->half = 0;

      neighbor->requests[irequest]->respaouter = 1;

  }



  } else irequest = neighbor->request(this,instance_me);

  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;



  cut_coulsq = cut_coul * cut_coul;



  // set rRESPA cutoffs



  if (strstr(update->integrate_style,"respa") &&

  if (utils::strmatch(update->integrate_style,"^respa") &&

      ((Respa *) update->integrate)->level_inner >= 0)

    cut_respa = ((Respa *) update->integrate)->cutoff;

  else cut_respa = NULL;

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