From 0c53afbfcf47b0c32b2295b891f9da534c1229b5 Mon Sep 17 00:00:00 2001
From: "Steven J. Plimpton" <sjplimp@singsing.sandia.gov>
Date: Sat, 5 May 2018 10:39:01 -0600
Subject: [PATCH] more changes to fix rigid and fix poems
---
src/POEMS/fix_poems.cpp | 103 ++++++++++++++--------------------
src/POEMS/fix_poems.h | 3 +-
src/RIGID/fix_rigid.cpp | 13 ++++-
src/RIGID/fix_rigid_small.cpp | 14 ++++-
4 files changed, 67 insertions(+), 66 deletions(-)
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index bc91293eec..11fea2caee 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -267,6 +267,10 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) :
poems = new Workspace;
+ // compute per body forces and torques inside final_integrate() by default
+
+ earlyflag = 0;
+
// print statistics
int nsum = 0;
@@ -281,10 +285,6 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) :
fprintf(logfile,"%d clusters, %d bodies, %d joints, %d atoms\n",
ncluster,nbody,njoint,nsum);
}
-
- // compute per body forces and torques inside final_integrate() by default
-
- earlyflag = 0;
}
/* ----------------------------------------------------------------------
@@ -335,25 +335,6 @@ FixPOEMS::~FixPOEMS()
/* ---------------------------------------------------------------------- */
-int FixPOEMS::modify_param(int narg, char **arg)
-{
- if (strcmp(arg[0],"bodyforces") == 0) {
- if (narg < 2)
- error->all(FLERR,"Illegal fix_modify command");
- if (strcmp(arg[1],"early") == 0)
- earlyflag = 1;
- else if (strcmp(arg[1],"late") == 0)
- earlyflag = 0;
- else
- error->all(FLERR,"Illegal fix_modify command");
- return 2;
- }
- else
- return 0;
-}
-
-/* ---------------------------------------------------------------------- */
-
int FixPOEMS::setmask()
{
int mask = 0;
@@ -374,19 +355,25 @@ void FixPOEMS::init()
int i,ibody;
// warn if more than one POEMS fix
+ // if earlyflag, warn if any post-force fixes come after POEMS fix
int count = 0;
- int myindex, myposition;
- for (i = 0; i < modify->nfix; i++)
- if (strcmp(modify->fix[i]->style,"poems") == 0) {
- count++;
- if (strcmp(modify->fix[i]->id,this->id) == 0) {
- myindex = i;
- myposition = count;
+ for (int i = 0; i < modify->nfix; i++)
+ if (strcmp(modify->fix[i]->style,"poems") == 0) count++;
+ if (count > 1 && comm->me == 0) error->warning(FLERR,"More than one fix poems");
+
+ if (earlyflag) {
+ int pflag = 0;
+ for (i = 0; i < modify->nfix; i++) {
+ if (strcmp(modify->fix[i]->style,"poems") == 0) pflag = 1;
+ if (pflag && (modify->fmask[i] & POST_FORCE) &&
+ !modify->fix[i]->rigid_flag) {
+ char str[128];
+ sprintf(str,"Fix %d alters forces after fix poems",modify->fix[i]->id);
+ error->warning(FLERR,str);
}
}
- if (count > 1 && myposition == 1 && comm->me == 0)
- error->warning(FLERR,"More than one fix poems");
+ }
// error if npt,nph fix comes before rigid fix
@@ -400,29 +387,6 @@ void FixPOEMS::init()
error->all(FLERR,"POEMS fix must come before NPT/NPH fix");
}
- // warn if fix poems preceeds non-rigid fixes with post-force tasks
- // when computing body forces and torques in post_force() instead of final_integrate()
-
- if (earlyflag) {
- int has_post_force[modify->nfix - myindex];
- count = 0;
- for (i = myindex + 1; i < modify->nfix; i++)
- if ( (modify->fmask[i] & POST_FORCE) && (!modify->fix[i]->rigid_flag) )
- has_post_force[count++] = i;
- if (count) {
- FILE *p[2] = {screen, logfile};
- for (int j = 0; j < 2; j++)
- if (p[j]) {
- fprintf(p[j],"WARNING: fix %s %s",id,style);
- fprintf(p[j]," will add up forces before they are handled by:\n");
- for (int k = 0; k < count; k++) {
- Fix *fix = modify->fix[has_post_force[k]];
- fprintf(p[j]," => fix %s %s\n",fix->id,fix->style);
- }
- }
- }
- }
-
// timestep info
dtv = update->dt;
@@ -781,6 +745,13 @@ void FixPOEMS::initial_integrate(int vflag)
set_xv();
}
+/* ---------------------------------------------------------------------- */
+
+void FixPOEMS::post_force(int vflag)
+{
+ if (earlyflag) compute_forces_and_torques();
+}
+
/* ----------------------------------------------------------------------
compute fcm,torque on each rigid body
only count joint atoms in 1st body
@@ -837,13 +808,6 @@ void FixPOEMS::compute_forces_and_torques()
}
}
-/* ---------------------------------------------------------------------- */
-
-void FixPOEMS::post_force(int vflag)
-{
- if (earlyflag) compute_forces_and_torques();
-}
-
/* ----------------------------------------------------------------------
update vcm,omega by last 1/2 step
set v of body atoms accordingly
@@ -1678,6 +1642,21 @@ int FixPOEMS::unpack_exchange(int nlocal, double *buf)
/* ---------------------------------------------------------------------- */
+int FixPOEMS::modify_param(int narg, char **arg)
+{
+ if (strcmp(arg[0],"bodyforces") == 0) {
+ if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+ if (strcmp(arg[1],"early") == 0) earlyflag = 1;
+ else if (strcmp(arg[1],"late") == 0) earlyflag = 0;
+ else error->all(FLERR,"Illegal fix_modify command");
+ return 2;
+ }
+
+ return 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
void FixPOEMS::reset_dt()
{
dtv = update->dt;
diff --git a/src/POEMS/fix_poems.h b/src/POEMS/fix_poems.h
index eec146a8dd..7b2c77a1bd 100644
--- a/src/POEMS/fix_poems.h
+++ b/src/POEMS/fix_poems.h
@@ -28,7 +28,6 @@ class FixPOEMS : public Fix {
public:
FixPOEMS(class LAMMPS *, int narg, char **arg);
~FixPOEMS();
- int modify_param(int, char **);
int setmask();
void init();
void setup(int);
@@ -48,6 +47,7 @@ class FixPOEMS : public Fix {
void pre_neighbor();
int dof(int);
void deform(int);
+ int modify_param(int, char **);
void reset_dt();
private:
@@ -56,7 +56,6 @@ class FixPOEMS : public Fix {
double *step_respa;
int nlevels_respa;
double total_ke;
-
int earlyflag; // 1 if forces and torques are computed at post_force()
// atom assignment to rigid bodies
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index 73a8e487ce..2802056cf0 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -694,7 +694,7 @@ int FixRigid::setmask()
int mask = 0;
mask |= INITIAL_INTEGRATE;
mask |= FINAL_INTEGRATE;
- if (langflag || earlyflag) mask |= POST_FORCE;
+ if (langflag) mask |= POST_FORCE;
mask |= PRE_NEIGHBOR;
mask |= INITIAL_INTEGRATE_RESPA;
mask |= FINAL_INTEGRATE_RESPA;
@@ -2638,6 +2638,17 @@ int FixRigid::modify_param(int narg, char **arg)
if (strcmp(arg[1],"early") == 0) earlyflag = 1;
else if (strcmp(arg[1],"late") == 0) earlyflag = 0;
else error->all(FLERR,"Illegal fix_modify command");
+
+ // reset fix mask
+ // must do here and not in init,
+ // since modify.cpp::init() uses fix masks before calling fix::init()
+
+ for (int i = 0; i < modify->nfix; i++)
+ if (strcmp(modify->fix[i]->id,id) == 0) {
+ if (earlyflag) modify->fmask[i] |= POST_FORCE;
+ else if (!langflag) modify->fmask[i] &= ~POST_FORCE;
+ break;
+ }
return 2;
}
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index 680ae876b1..d0cb596c82 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -540,7 +540,7 @@ int FixRigidSmall::setmask()
int mask = 0;
mask |= INITIAL_INTEGRATE;
mask |= FINAL_INTEGRATE;
- if (langflag || earlyflag) mask |= POST_FORCE;
+ if (langflag) mask |= POST_FORCE;
mask |= PRE_NEIGHBOR;
mask |= INITIAL_INTEGRATE_RESPA;
mask |= FINAL_INTEGRATE_RESPA;
@@ -3428,6 +3428,18 @@ int FixRigidSmall::modify_param(int narg, char **arg)
if (strcmp(arg[1],"early") == 0) earlyflag = 1;
else if (strcmp(arg[1],"late") == 0) earlyflag = 0;
else error->all(FLERR,"Illegal fix_modify command");
+
+ // reset fix mask
+ // must do here and not in init,
+ // since modify.cpp::init() uses fix masks before calling fix::init()
+
+ for (int i = 0; i < modify->nfix; i++)
+ if (strcmp(modify->fix[i]->id,id) == 0) {
+ if (earlyflag) modify->fmask[i] |= POST_FORCE;
+ else if (!langflag) modify->fmask[i] &= ~POST_FORCE;
+ break;
+ }
+
return 2;
}
--
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