Commit 5c37fccf authored by Steve Plimpton's avatar Steve Plimpton
Browse files

fix ti/spring for eam/allow and eam/fs

parent b9b044e1

doc/html/fix_adapt.html

+17 −13
Original line number Diff line number Diff line
@@ -469,8 +469,8 @@ pages for individual pair styles and their energy formulas for the 
meaning of these parameters:</p>

<table border="1" class="docutils">

<colgroup>

<col width="49%" />

<col width="36%" />

<col width="51%" />

<col width="34%" />

<col width="15%" />

</colgroup>

<tbody valign="top">
@@ -494,35 +494,39 @@ meaning of these parameters:</p> 
<td>scale</td>

<td>type pairs</td>

</tr>

<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut</span></a></td>

<tr class="row-even"><td><a class="reference internal" href="pair_eam.html"><span class="doc">eam, eam/alloy, eam/fs</span></a></td>

<td>scale</td>

<td>type pairs</td>

</tr>

<tr class="row-odd"><td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut</span></a></td>

<td>epsilon,sigma</td>

<td>type pairs</td>

</tr>

<tr class="row-odd"><td><a class="reference internal" href="pair_lj_expand.html"><span class="doc">lj/expand</span></a></td>

<tr class="row-even"><td><a class="reference internal" href="pair_lj_expand.html"><span class="doc">lj/expand</span></a></td>

<td>epsilon,sigma,delta</td>

<td>type pairs</td>

</tr>

<tr class="row-even"><td><a class="reference internal" href="pair_dipole.html"><span class="doc">lj/sf/dipole/sf</span></a></td>

<tr class="row-odd"><td><a class="reference internal" href="pair_dipole.html"><span class="doc">lj/sf/dipole/sf</span></a></td>

<td>epsilon,sigma,scale</td>

<td>type pairs</td>

</tr>

<tr class="row-odd"><td><a class="reference internal" href="pair_lubricate.html"><span class="doc">lubricate</span></a></td>

<tr class="row-even"><td><a class="reference internal" href="pair_lubricate.html"><span class="doc">lubricate</span></a></td>

<td>mu</td>

<td>global</td>

</tr>

<tr class="row-even"><td><a class="reference internal" href="pair_gauss.html"><span class="doc">gauss</span></a></td>

<tr class="row-odd"><td><a class="reference internal" href="pair_gauss.html"><span class="doc">gauss</span></a></td>

<td>a</td>

<td>type pairs</td>

</tr>

<tr class="row-odd"><td><a class="reference internal" href="pair_morse.html"><span class="doc">morse</span></a></td>

<tr class="row-even"><td><a class="reference internal" href="pair_morse.html"><span class="doc">morse</span></a></td>

<td>d0,r0,alpha</td>

<td>type pairs</td>

</tr>

<tr class="row-even"><td><a class="reference internal" href="pair_soft.html"><span class="doc">soft</span></a></td>

<tr class="row-odd"><td><a class="reference internal" href="pair_soft.html"><span class="doc">soft</span></a></td>

<td>a</td>

<td>type pairs</td>

</tr>

<tr class="row-odd"><td><a class="reference internal" href="pair_kim.html"><span class="doc">kim</span></a></td>

<tr class="row-even"><td><a class="reference internal" href="pair_kim.html"><span class="doc">kim</span></a></td>

<td>PARAM_FREE_*&amp;#58i,j,...</td>

<td>global</td>

</tr>
@@ -530,9 +534,9 @@ meaning of these parameters:</p> 
</table>

<div class="admonition note">

<p class="first admonition-title">Note</p>

<p class="last">It is easy to add new potentials and their parameters to this

list.  All it typically takes is adding an extract() method to the

pair_*.cpp file associated with the potential.</p>

<p class="last">It is easy to add new pairwise potentials and their parameters

to this list.  All it typically takes is adding an extract() method to

the pair_*.cpp file associated with the potential.</p>

</div>

<p>Some parameters are global settings for the pair style, e.g. the

viscosity setting &#8220;mu&#8221; for <a class="reference internal" href="pair_lubricate.html"><span class="doc">pair_style lubricate</span></a>.

doc/src/fix_adapt.txt

+4 −3
Original line number Diff line number Diff line
@@ -108,6 +108,7 @@ meaning of these parameters: 
"coul/cut"_pair_coul.html: scale: type pairs:

"coul/debye"_pair_coul.html: scale: type pairs:

"coul/long"_pair_coul.html: scale: type pairs:

"eam, eam/alloy, eam/fs"_pair_eam.html: scale: type pairs:

"lj/cut"_pair_lj.html: epsilon,sigma: type pairs:

"lj/expand"_pair_lj_expand.html: epsilon,sigma,delta: type pairs:

"lj/sf/dipole/sf"_pair_dipole.html: epsilon,sigma,scale: type pairs:
@@ -117,9 +118,9 @@ meaning of these parameters: 
"soft"_pair_soft.html: a: type pairs:

"kim"_pair_kim.html: PARAM_FREE_*&#58i,j,...: global :tb(c=3,s=:)



NOTE: It is easy to add new potentials and their parameters to this

list.  All it typically takes is adding an extract() method to the

pair_*.cpp file associated with the potential.

NOTE: It is easy to add new pairwise potentials and their parameters

to this list.  All it typically takes is adding an extract() method to

the pair_*.cpp file associated with the potential.



Some parameters are global settings for the pair style, e.g. the

viscosity setting "mu" for "pair_style lubricate"_pair_lubricate.html.

src/MANYBODY/pair_eam_alloy.cpp

+1 −0
Original line number Diff line number Diff line
@@ -102,6 +102,7 @@ void PairEAMAlloy::coeff(int narg, char **arg) 
        if (i == j) atom->set_mass(i,setfl->mass[map[i]]);

        count++;

      }

      scale[i][j] = 1.0;

    }

  }

src/MANYBODY/pair_eam_fs.cpp

+1 −0
Original line number Diff line number Diff line
@@ -102,6 +102,7 @@ void PairEAMFS::coeff(int narg, char **arg) 
        if (i == j) atom->set_mass(i,fs->mass[map[i]]);

        count++;

      }

      scale[i][j] = 1.0;

    }

  }

src/fix_adapt.cpp

+6 −3
Original line number Diff line number Diff line
@@ -321,7 +321,8 @@ void FixAdapt::init() 
        delete[] psuffix;

      }

      if (ad->pair == NULL) ad->pair = force->pair_match(pstyle,1,nsub);

      if (ad->pair == NULL) error->all(FLERR,"Fix adapt pair style does not exist");

      if (ad->pair == NULL) 

        error->all(FLERR,"Fix adapt pair style does not exist");



      void *ptr = ad->pair->extract(ad->pparam,ad->pdim);

      if (ptr == NULL)
@@ -329,6 +330,7 @@ void FixAdapt::init() 


      // for pair styles only parameters that are 2-d arrays in atom types or

      // scalars are supported



      if (ad->pdim != 2 && ad->pdim != 0)

        error->all(FLERR,"Fix adapt pair style param is not compatible");
@@ -367,6 +369,7 @@ void FixAdapt::init() 
  }



  // make copy of original pair array values



  for (int m = 0; m < nadapt; m++) {

    Adapt *ad = &adapt[m];

    if (ad->which == PAIR && ad->pdim == 2) {

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