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correctly check for fixes that maintain their own pressure compute

This commit is contained in:
Axel Kohlmeyer 2018-11-02 23:21:09 -04:00
parent 3cb2291a5a
commit 18216de084
1 changed files with 22 additions and 9 deletions
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31
src/USER-PLUMED/fix_plumed.cpp
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@ -229,16 +229,29 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
delete [] newarg;
int ipress = modify->find_compute(id_press);
c_press = modify->compute[ipress];
// Check if nh type fixes have been called
// See comment in the setup method
for (int i = 0; i < modify->nfix; i++) {
if ( strncmp(modify->fix[i]->style,"nph",3) ||
strncmp(modify->fix[i]->style,"nph_sphere",10) ||
strncmp(modify->fix[i]->style,"npt",3) ||
strncmp(modify->fix[i]->style,"npt_sphere",10) )
error->all(FLERR,"Fix plumed must be called before fix_nh derived fixes, "
"for instance nph and npt fixes");
const char * const check_style = modify->fix[i]->style;
// There must be only one
if (strcmp(check_style,"plumed") == 0)
error->all(FLERR,"There must be only one instance of fix plumed");
// Avoid conflict with fixes that define internal pressure computes.
// See comment in the setup method
if ((strncmp(check_style,"nph",3) == 0) ||
(strncmp(check_style,"npt",3) == 0) ||
(strncmp(check_style,"rigid/nph",9) == 0) ||
(strncmp(check_style,"rigid/npt",9) == 0) ||
(strncmp(check_style,"msst",4) == 0) ||
(strncmp(check_style,"nphug",5) == 0) ||
(strncmp(check_style,"ipi",3) == 0) ||
(strncmp(check_style,"press/berendsen",15) == 0) ||
(strncmp(check_style,"qbmsst",6) == 0))
error->all(FLERR,"Fix plumed must be defined before any other fixes, "
"that compute pressure internally");
}
}