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added support for USER-AWPMD package

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This commit is contained in:
Steve Plimpton
2019-12-18 12:04:37 -07:00
parent b6374bacfb
commit ccc8f29d60
11 changed files with 86 additions and 46 deletions
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38
src/atom_vec_hybrid.cpp
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@ -31,12 +31,10 @@ AtomVecHybrid::AtomVecHybrid(LAMMPS *lmp) : AtomVec(lmp)
keywords = NULL;
fieldstrings = NULL;
bonus_flag = 0;
nstyles_bonus = 0;
styles_bonus = NULL;
// NOTE: set bonus_flag if any substyle does
// set nstyles_bonus, styles_bonus
// these strings will be concatenated from sub-style strings
// fields_data_atom & fields_data_vel start with fields common to all styles
@ -45,6 +43,8 @@ AtomVecHybrid::AtomVecHybrid(LAMMPS *lmp) : AtomVec(lmp)
fields_exchange = fields_restart = fields_create = (char *) "";
fields_data_atom = (char *) "id type x";
fields_data_vel = (char *) "id v";
fields_allocated = 0;
}
/* ---------------------------------------------------------------------- */
@ -56,7 +56,10 @@ AtomVecHybrid::~AtomVecHybrid()
for (int k = 0; k < nstyles; k++) delete [] keywords[k];
delete [] keywords;
// NOTE: need to check these have actually been allocated
for (int k = 0; k < nstyles_bonus; k++) delete styles_bonus[k];
delete [] styles_bonus;
if (!fields_allocated) return;
delete [] fields_grow;
delete [] fields_copy;
@ -198,6 +201,8 @@ void AtomVecHybrid::process_args(int narg, char **arg)
fields_data_atom = merge_fields(10,fields_data_atom,0,null);
fields_data_vel = merge_fields(11,fields_data_vel,0,null);
fields_allocated = 1;
// check concat_grow for multiple special-case fields
// may cause issues with style-specific create_atom() and data_atom() methods
// issue warnings if appear in multiple sub-styles
@ -219,6 +224,23 @@ void AtomVecHybrid::process_args(int narg, char **arg)
delete [] concat_grow;
// set bonus_flag if any substyle has bonus data
// set nstyles_bonus & styles_bonus
nstyles_bonus = 0;
for (int k = 0; k < nstyles; k++)
if (styles[k]->bonus_flag) nstyles_bonus++;
if (nstyles_bonus) {
bonus_flag = 1;
styles_bonus = new AtomVec*[nstyles_bonus];
nstyles_bonus = 0;
for (int k = 0; k < nstyles; k++) {
if (styles[k]->bonus_flag)
styles_bonus[nstyles_bonus++] = styles[k];
}
}
// parent AtomVec can now operate on merged fields
setup_fields();
@ -326,7 +348,13 @@ void AtomVecHybrid::copy_bonus(int i, int j, int delflag)
styles_bonus[k]->copy_bonus(i,j,delflag);
}
// NOTE: need a clear_bonus() ?
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::clear_bonus()
{
for (int k = 0; k < nstyles_bonus; k++)
styles_bonus[k]->clear_bonus();
}
/* ---------------------------------------------------------------------- */