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

new accessor APIs for fixes and computes in Modify plus a few applications

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-08-08 17:25:06 -04:00
parent ef04f6ca69
commit 5b40e4cb38
20 changed files with 397 additions and 388 deletions
Download Patch File Download Diff File Expand all files Collapse all files

42
src/velocity.cpp
View File

@ -43,7 +43,7 @@ enum{NONE,CONSTANT,EQUAL,ATOM};
/* ---------------------------------------------------------------------- */
Velocity::Velocity(LAMMPS *lmp) : Command(lmp) {}
Velocity::Velocity(LAMMPS *lmp) : Command(lmp), rigid_fix(nullptr), temperature(nullptr) {}
/* ---------------------------------------------------------------------- */
@ -91,7 +91,6 @@ void Velocity::command(int narg, char **arg)
bias_flag = 0;
loop_flag = ALL;
scale_flag = 1;
rfix = -1;
// read options from end of input line
// change defaults as options specify
@ -108,8 +107,7 @@ void Velocity::command(int narg, char **arg)
// b/c methods invoked in the compute/fix perform forward/reverse comm
int initcomm = 0;
if (style == ZERO && rfix >= 0 &&
utils::strmatch(modify->fix[rfix]->style,"^rigid.*/small.*")) initcomm = 1;
if (style == ZERO && rigid_fix && utils::strmatch(rigid_fix->style,"^rigid.*/small.*")) initcomm = 1;
if ((style == CREATE || style == SET) && temperature &&
strcmp(temperature->style,"temp/cs") == 0) initcomm = 1;
@ -154,7 +152,6 @@ void Velocity::init_external(const char *extgroup)
momentum_flag = 1;
rotation_flag = 0;
loop_flag = ALL;
rfix = -1;
scale_flag = 1;
bias_flag = 0;
}
@ -692,21 +689,21 @@ void Velocity::ramp(int /*narg*/, char **arg)
void Velocity::zero(int /*narg*/, char **arg)
{
if (strcmp(arg[0],"linear") == 0) {
if (rfix < 0) zero_momentum();
else if (utils::strmatch(modify->fix[rfix]->style,"^rigid/small")) {
modify->fix[rfix]->setup_pre_neighbor();
modify->fix[rfix]->zero_momentum();
} else if (utils::strmatch(modify->fix[rfix]->style,"^rigid")) {
modify->fix[rfix]->zero_momentum();
if (!rigid_fix) zero_momentum();
else if (utils::strmatch(rigid_fix->style,"^rigid/small")) {
rigid_fix->setup_pre_neighbor();
rigid_fix->zero_momentum();
} else if (utils::strmatch(rigid_fix->style,"^rigid")) {
rigid_fix->zero_momentum();
} else error->all(FLERR,"Velocity rigid used with non-rigid fix-ID");
} else if (strcmp(arg[0],"angular") == 0) {
if (rfix < 0) zero_rotation();
else if (utils::strmatch(modify->fix[rfix]->style,"^rigid/small")) {
modify->fix[rfix]->setup_pre_neighbor();
modify->fix[rfix]->zero_rotation();
} else if (utils::strmatch(modify->fix[rfix]->style,"^rigid")) {
modify->fix[rfix]->zero_rotation();
if (!rigid_fix) zero_rotation();
else if (utils::strmatch(rigid_fix->style,"^rigid/small")) {
rigid_fix->setup_pre_neighbor();
rigid_fix->zero_rotation();
} else if (utils::strmatch(rigid_fix->style,"^rigid")) {
rigid_fix->zero_rotation();
} else error->all(FLERR,"Velocity rigid used with non-rigid fix-ID");
} else error->all(FLERR,"Illegal velocity command");
@ -843,11 +840,10 @@ void Velocity::options(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"temp") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
int icompute = modify->find_compute(arg[iarg+1]);
if (icompute < 0) error->all(FLERR,"Could not find velocity temperature ID");
temperature = modify->compute[icompute];
temperature = modify->get_compute_by_id(arg[iarg+1]);
if (!temperature) error->all(FLERR,"Could not find velocity temperature compute ID");
if (temperature->tempflag == 0)
error->all(FLERR,"Velocity temperature ID does not compute temperature");
error->all(FLERR,"Velocity temperature compute {} does not compute temperature", arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"bias") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
@ -862,8 +858,8 @@ void Velocity::options(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"rigid") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
rfix = modify->find_fix(arg[iarg+1]);
if (rfix < 0) error->all(FLERR,"Fix ID for velocity does not exist");
rigid_fix = modify->get_fix_by_id(arg[iarg+1]);
if (!rigid_fix) error->all(FLERR,"Fix ID {} for velocity does not exist", arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"units") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");