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Merge pull request #691 from akohlmey/collected-fixes

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Collected small changes for next patch
This commit is contained in:
Steve Plimpton
2017-10-13 09:50:03 -06:00
committed by GitHub
parent 1a200588bd 3df9caf435
commit a973c65d67
3 changed files with 43 additions and 26 deletions
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28
src/MOLECULE/angle_table.cpp
View File

@ -609,18 +609,22 @@ double AngleTable::splint(double *xa, double *ya, double *y2a, int n, double x)
void AngleTable::uf_lookup(int type, double x, double &u, double &f)
{
int itable;
double fraction,a,b;
if (!ISFINITE(x)) {
error->one(FLERR,"Illegal angle in angle style table");
}
Table *tb = &tables[tabindex[type]];
double fraction,a,b;
const Table *tb = &tables[tabindex[type]];
int itable = static_cast<int> (x * tb->invdelta);
if (itable < 0) itable = 0;
if (itable >= tablength) itable = tablength-1;
if (tabstyle == LINEAR) {
itable = static_cast<int> ( x * tb->invdelta);
fraction = (x - tb->ang[itable]) * tb->invdelta;
u = tb->e[itable] + fraction*tb->de[itable];
f = tb->f[itable] + fraction*tb->df[itable];
} else if (tabstyle == SPLINE) {
itable = static_cast<int> ( x * tb->invdelta);
fraction = (x - tb->ang[itable]) * tb->invdelta;
b = (x - tb->ang[itable]) * tb->invdelta;
@ -640,17 +644,21 @@ void AngleTable::uf_lookup(int type, double x, double &u, double &f)
void AngleTable::u_lookup(int type, double x, double &u)
{
int itable;
double fraction,a,b;
if (!ISFINITE(x)) {
error->one(FLERR,"Illegal angle in angle style table");
}
Table *tb = &tables[tabindex[type]];
double fraction,a,b;
const Table *tb = &tables[tabindex[type]];
int itable = static_cast<int> ( x * tb->invdelta);
if (itable < 0) itable = 0;
if (itable >= tablength) itable = tablength-1;
if (tabstyle == LINEAR) {
itable = static_cast<int> ( x * tb->invdelta);
fraction = (x - tb->ang[itable]) * tb->invdelta;
u = tb->e[itable] + fraction*tb->de[itable];
} else if (tabstyle == SPLINE) {
itable = static_cast<int> ( x * tb->invdelta);
fraction = (x - tb->ang[itable]) * tb->invdelta;
b = (x - tb->ang[itable]) * tb->invdelta;

39
src/MOLECULE/bond_table.cpp
View File

@ -590,29 +590,29 @@ double BondTable::splint(double *xa, double *ya, double *y2a, int n, double x)
void BondTable::uf_lookup(int type, double x, double &u, double &f)
{
int itable;
if (!ISFINITE(x)) {
error->one(FLERR,"Illegal bond in bond style table");
}
double fraction,a,b;
char estr[128];
Table *tb = &tables[tabindex[type]];
if (x < tb->lo) {
const Table *tb = &tables[tabindex[type]];
const int itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
if (itable < 0) {
sprintf(estr,"Bond length < table inner cutoff: "
"type %d length %g",type,x);
error->one(FLERR,estr);
}
if (x > tb->hi) {
} else if (itable >= tablength) {
sprintf(estr,"Bond length > table outer cutoff: "
"type %d length %g",type,x);
error->one(FLERR,estr);
}
if (tabstyle == LINEAR) {
itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
fraction = (x - tb->r[itable]) * tb->invdelta;
u = tb->e[itable] + fraction*tb->de[itable];
f = tb->f[itable] + fraction*tb->df[itable];
} else if (tabstyle == SPLINE) {
itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
fraction = (x - tb->r[itable]) * tb->invdelta;
b = (x - tb->r[itable]) * tb->invdelta;
@ -633,19 +633,28 @@ void BondTable::uf_lookup(int type, double x, double &u, double &f)
void BondTable::u_lookup(int type, double x, double &u)
{
int itable;
double fraction,a,b;
if (!ISFINITE(x)) {
error->one(FLERR,"Illegal bond in bond style table");
}
Table *tb = &tables[tabindex[type]];
x = MAX(x,tb->lo);
x = MIN(x,tb->hi);
double fraction,a,b;
char estr[128];
const Table *tb = &tables[tabindex[type]];
const int itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
if (itable < 0) {
sprintf(estr,"Bond length < table inner cutoff: "
"type %d length %g",type,x);
error->one(FLERR,estr);
} else if (itable >= tablength) {
sprintf(estr,"Bond length > table outer cutoff: "
"type %d length %g",type,x);
error->one(FLERR,estr);
}
if (tabstyle == LINEAR) {
itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
fraction = (x - tb->r[itable]) * tb->invdelta;
u = tb->e[itable] + fraction*tb->de[itable];
} else if (tabstyle == SPLINE) {
itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
fraction = (x - tb->r[itable]) * tb->invdelta;
b = (x - tb->r[itable]) * tb->invdelta;

2
src/output.cpp
View File

@ -844,9 +844,9 @@ void Output::memory_usage()
MPI_Reduce(&mbytes,&mbavg,1,MPI_DOUBLE,MPI_SUM,0,world);
MPI_Reduce(&mbytes,&mbmin,1,MPI_DOUBLE,MPI_MIN,0,world);
MPI_Reduce(&mbytes,&mbmax,1,MPI_DOUBLE,MPI_MAX,0,world);
mbavg /= comm->nprocs;
if (comm->me == 0) {
mbavg /= comm->nprocs;
if (screen)
fprintf(screen,"Per MPI rank memory allocation (min/avg/max) = "
"%.4g | %.4g | %.4g Mbytes\n",mbmin,mbavg,mbmax);