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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11744 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-04-08 21:01:52 +00:00
parent 8355dc9ac0
commit 51f4c3b0cc
2 changed files with 35 additions and 3 deletions
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32
src/MISC/fix_deposit.cpp
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@ -720,3 +720,35 @@ void FixDeposit::restart(char *buf)
random->reset(seed); random->reset(seed);
} }
/* ----------------------------------------------------------------------
extract particle radius for atom type = itype
------------------------------------------------------------------------- */
void *FixDeposit::extract(const char *str, int &itype)
{
if (strcmp(str,"radius") == 0) {
if (mode == ATOM) {
if (itype == ntype) oneradius = 0.5;
else oneradius = 0.0;
} else {
double *radius = onemol->radius;
int *type = onemol->type;
int natoms = onemol->natoms;
// check radii of matching types in Molecule
// default to 0.5, if radii not defined in Molecule
// same as atom->avec->create_atom(), invoked in pre_exchange()
oneradius = 0.0;
for (int i = 0; i < natoms; i++)
if (type[i] == itype-ntype) {
if (radius) oneradius = MAX(oneradius,radius[i]);
else oneradius = 0.5;
}
}
itype = 0;
return &oneradius;
}
return NULL;
}

6
src/MISC/fix_deposit.h
View File

@ -27,8 +27,6 @@ namespace LAMMPS_NS {
class FixDeposit : public Fix { class FixDeposit : public Fix {
public: public:
int ntype; // type of deposited atom, visible to PairGran
FixDeposit(class LAMMPS *, int, char **); FixDeposit(class LAMMPS *, int, char **);
~FixDeposit(); ~FixDeposit();
int setmask(); int setmask();
@ -36,9 +34,10 @@ class FixDeposit : public Fix {
void pre_exchange(); void pre_exchange();
void write_restart(FILE *); void write_restart(FILE *);
void restart(char *); void restart(char *);
void *extract(const char *, int &);
private: private:
int ninsert,nfreq,seed; int ninsert,ntype,nfreq,seed;
int iregion,globalflag,localflag,maxattempt,rateflag,scaleflag,targetflag; int iregion,globalflag,localflag,maxattempt,rateflag,scaleflag,targetflag;
int mode,rigidflag,shakeflag,idnext; int mode,rigidflag,shakeflag,idnext;
double lo,hi,deltasq,nearsq,rate; double lo,hi,deltasq,nearsq,rate;
@ -53,6 +52,7 @@ class FixDeposit : public Fix {
double **coords; double **coords;
imageint *imageflags; imageint *imageflags;
class Fix *fixrigid,*fixshake; class Fix *fixrigid,*fixshake;
double oneradius;
int nfirst,ninserted; int nfirst,ninserted;
tagint maxtag_all,maxmol_all; tagint maxtag_all,maxmol_all;