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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11328 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-25 22:46:08 +00:00
parent 2f6a46a2be
commit 0ce16af78b
63 changed files with 2943 additions and 798 deletions
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27
src/atom_vec_hybrid.cpp
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@ -43,7 +43,7 @@ AtomVecHybrid::~AtomVecHybrid()
process sub-style args
------------------------------------------------------------------------- */
void AtomVecHybrid::settings(int narg, char **arg)
void AtomVecHybrid::process_args(int narg, char **arg)
{
// build list of all known atom styles
@ -55,7 +55,7 @@ void AtomVecHybrid::settings(int narg, char **arg)
keywords = new char*[narg];
// allocate each sub-style
// call settings() with set of args that are not atom style names
// call process_args() with set of args that are not atom style names
// use known_style() to determine which args these are
int i,jarg,dummy;
@ -73,7 +73,7 @@ void AtomVecHybrid::settings(int narg, char **arg)
strcpy(keywords[nstyles],arg[iarg]);
jarg = iarg + 1;
while (jarg < narg && !known_style(arg[jarg])) jarg++;
styles[nstyles]->settings(jarg-iarg-1,&arg[iarg+1]);
styles[nstyles]->process_args(jarg-iarg-1,&arg[iarg+1]);
iarg = jarg;
nstyles++;
}
@ -97,7 +97,12 @@ void AtomVecHybrid::settings(int narg, char **arg)
xcol_data = 3;
for (int k = 0; k < nstyles; k++) {
if ((styles[k]->molecular == 1 && molecular == 2) ||
(styles[k]->molecular == 2 && molecular == 1))
error->all(FLERR,"Cannot mix molecular and molecule template "
"atom styles");
molecular = MAX(molecular,styles[k]->molecular);
bonds_allow = MAX(bonds_allow,styles[k]->bonds_allow);
angles_allow = MAX(angles_allow,styles[k]->angles_allow);
dihedrals_allow = MAX(dihedrals_allow,styles[k]->dihedrals_allow);
@ -820,22 +825,6 @@ int AtomVecHybrid::unpack_restart(double *buf)
return m;
}
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::write_restart_settings(FILE *fp)
{
for (int k = 0; k < nstyles; k++)
styles[k]->write_restart_settings(fp);
}
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::read_restart_settings(FILE *fp)
{
for (int k = 0; k < nstyles; k++)
styles[k]->read_restart_settings(fp);
}
/* ----------------------------------------------------------------------
create one atom of itype at coord
create each sub-style one after the other