ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

revert renaming of variables in improper_distharm.cpp

Browse Source
This commit is contained in:
Evangelos Voyiatzis
2025-02-11 16:24:47 +02:00
committed by GitHub
parent 89ceb73ec5
commit 0b47e90008
1 changed files with 9 additions and 9 deletions
Download Patch File Download Diff File Expand all files Collapse all files

18
src/YAFF/improper_distharm.cpp
View File

@ -46,7 +46,7 @@ ImproperDistHarm::~ImproperDistHarm()
if (allocated) {
memory->destroy(setflag);
memory->destroy(k);
memory->destroy(d0);
memory->destroy(chi);
}
}
@ -137,8 +137,8 @@ void ImproperDistHarm::compute(int eflag, int vflag)
da = -(xna*xad + yna*yad + zna*zad);
domega = k[type]*(da - d0[type])*(da - d0[type]);
a = 2.0* k[type]*(da - d0[type]);
domega = k[type]*(da - chi[type])*(da - chi[type]);
a = 2.0* k[type]*(da - chi[type]);
if (eflag) eimproper = domega;
@ -204,7 +204,7 @@ void ImproperDistHarm::allocate()
int n = atom->nimpropertypes;
memory->create(k,n+1,"improper:k");
memory->create(d0,n+1,"improper:d0");
memory->create(chi,n+1,"improper:chi");
memory->create(setflag,n+1,"improper:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
@ -224,12 +224,12 @@ void ImproperDistHarm::coeff(int narg, char **arg)
utils::bounds(FLERR,arg[0],1,atom->nimpropertypes,ilo,ihi,error);
double k_one = utils::numeric(FLERR,arg[1],false,lmp);
double d0_one = utils::numeric(FLERR,arg[2],false,lmp);
double chi_one = utils::numeric(FLERR,arg[2],false,lmp);
int count = 0;
for (int i = ilo; i <= ihi; i++) {
k[i] = k_one;
d0[i] = d0_one;
chi[i] = chi_one;
setflag[i] = 1;
count++;
}
@ -244,7 +244,7 @@ void ImproperDistHarm::coeff(int narg, char **arg)
void ImproperDistHarm::write_restart(FILE *fp)
{
fwrite(&k[1],sizeof(double),atom->nimpropertypes,fp);
fwrite(&d0[1],sizeof(double),atom->nimpropertypes,fp);
fwrite(&chi[1],sizeof(double),atom->nimpropertypes,fp);
}
/* ----------------------------------------------------------------------
@ -257,7 +257,7 @@ void ImproperDistHarm::read_restart(FILE *fp)
if (comm->me == 0) {
utils::sfread(FLERR,&k[1],sizeof(double),atom->nimpropertypes,fp,nullptr,error);
utils::sfread(FLERR,&d0[1],sizeof(double),atom->nimpropertypes,fp,nullptr,error);
utils::sfread(FLERR,&chi[1],sizeof(double),atom->nimpropertypes,fp,nullptr,error);
}
MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world);
MPI_Bcast(&d0[1],atom->nimpropertypes,MPI_DOUBLE,0,world);
@ -273,6 +273,6 @@ void *ImproperDistHarm::extract(const char *str, int &dim)
{
dim = 1;
if (strcmp(str, "k") == 0) return (void *) k;
if (strcmp(str, "d0") == 0) return (void *) d0;
if (strcmp(str, "d0") == 0) return (void *) chi;
return nullptr;
}