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added error messages for special_lj and comm vel

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phankl
2022-07-18 11:39:02 +02:00
parent a0f3994ffa
commit a99d0aa28e
3 changed files with 22 additions and 0 deletions
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2
src/MESONT/pair_mesocnt.cpp
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@ -756,6 +756,8 @@ void PairMesoCNT::init_style()
{
if (atom->tag_enable == 0) error->all(FLERR, "Pair style mesocnt requires atom IDs");
if (force->newton_pair == 0) error->all(FLERR, "Pair style mesocnt requires newton pair on");
if (force->special_lj[1] == 0.0 || force->special_lj[2] == 0.0 || force->special_lj[3] == 0.0)
error->all(FLERR,"Pair mesocnt requires special_bond lj x y z to have non-zero x, y and z");
// need a full neighbor list

19
src/MESONT/pair_mesocnt_viscous.cpp
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@ -19,6 +19,7 @@
#include "pair_mesocnt_viscous.h"
#include "atom.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "math_const.h"
@ -747,6 +748,24 @@ void PairMesoCNTViscous::coeff(int narg, char **arg)
for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void PairMesoCNTViscous::init_style()
{
if (atom->tag_enable == 0) error->all(FLERR, "Pair style mesocnt/viscous requires atom IDs");
if (force->newton_pair == 0) error->all(FLERR, "Pair style mesocnt/viscous requires newton pair on");
if (force->special_lj[1] == 0.0 || force->special_lj[2] == 0.0 || force->special_lj[3] == 0.0)
error->all(FLERR,"Pair mesocnt/viscous requires special_bond lj x y z to have non-zero x, y and z");
if (comm->ghost_velocity == 0)
error->all(FLERR,"Pair mesocnt/viscous requires ghost atoms store velocity");
// need a full neighbor list
neighbor->add_request(this, NeighConst::REQ_FULL);
}
/* ----------------------------------------------------------------------
weight for averaged friction from CNT chain
------------------------------------------------------------------------- */

1
src/MESONT/pair_mesocnt_viscous.h
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@ -27,6 +27,7 @@ class PairMesoCNTViscous : public PairMesoCNT {
void compute(int, int) override;
void coeff(int, char **) override;
void init_style() override;
protected:
double a1, a2, b2, vswitch;