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avoid float/double conversions but convert directly to double

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This commit is contained in:
Axel Kohlmeyer
2025-06-25 18:41:08 -04:00
parent dcd521e9c6
commit 5711acc9ef
2 changed files with 15 additions and 17 deletions
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4
src/MANYBODY/pair_comb.cpp
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@ -1466,12 +1466,12 @@ void PairComb::tri_point(double rsq, int &mr1, int &mr2,
rridr = (r-rin)/dr;
mr1 = int(rridr)-1;
dd = rridr - float(mr1);
dd = rridr - double(mr1);
if (dd > 0.5) mr1 += 1;
mr2 = mr1 + 1;
mr3 = mr2 + 1;
rr1 = float(mr1)*dr;
rr1 = double(mr1)*dr;
rridr = (r - rin - rr1)/dr;
rridr2 = rridr * rridr;

28
src/MANYBODY/pair_comb3.cpp
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@ -1913,18 +1913,16 @@ void PairComb3::coord(Param *param, double r, int i,
if (xcntritot > maxxcn[tri_flag-1]) {
pcorn = vmaxxcn[tri_flag-1]+(xcntot-maxxcn[tri_flag-1])*dvmaxxcn[tri_flag-1];
dxccij = dxchij = dxcoij = dvmaxxcn[tri_flag-1];
}
else {
} else {
ixmin=int(xcccn+1.0e-12);
iymin=int(xchcn+1.0e-12);
izmin=int(xcocn+1.0e-12);
if (fabs(float(ixmin)-xcccn)>1.0e-8 ||
fabs(float(iymin)-xchcn)>1.0e-8 ||
fabs(float(izmin)-xcocn)>1.0e-8) {
if (fabs(double(ixmin)-xcccn)>1.0e-8 ||
fabs(double(iymin)-xchcn)>1.0e-8 ||
fabs(double(izmin)-xcocn)>1.0e-8) {
cntri_int(tri_flag,xcccn,xchcn,xcocn,ixmin,iymin,izmin,
pcorn,dxccij,dxchij,dxcoij,param);
}
else {
} else {
pcorn = pcn_grid[tri_flag-1][ixmin][iymin][izmin];
dxccij = pcn_gridx[tri_flag-1][ixmin][iymin][izmin];
dxchij = pcn_gridy[tri_flag-1][ixmin][iymin][izmin];
@ -2544,10 +2542,10 @@ void PairComb3::tri_point(double rsq, int &mr1, int &mr2,
rridr = (r-rin)/dr;
mr1 = int(rridr) ;
dd = rridr - float(mr1);
dd = rridr - double(mr1);
if (dd > 0.5) mr1 += 1;
rr1 = float(mr1)*dr;
rr1 = double(mr1)*dr;
rridr = (r - rin - rr1)/dr;
rridr2 = rridr * rridr;
@ -2755,9 +2753,9 @@ void PairComb3::rad_calc(double r, Param *parami, Param *paramj,
iymin = int(yrad+1.0e-12);
izmin = int(zcon+1.0e-12);
radindx=parami->rad_flag-1;
if (fabs(float(ixmin)-xrad)>1.0e-8 ||
fabs(float(iymin)-yrad)>1.0e-8 ||
fabs(float(izmin)-zcon)>1.0e-8) {
if (fabs(double(ixmin)-xrad)>1.0e-8 ||
fabs(double(iymin)-yrad)>1.0e-8 ||
fabs(double(izmin)-zcon)>1.0e-8) {
rad_int(radindx,xrad,yrad,zcon,ixmin,iymin,izmin,
vrad,pradx,prady,pradz);
} else {
@ -2945,9 +2943,9 @@ void PairComb3::tor_calc(double r, Param *parami, Param *paramj,
torindx=torindx-1;
if (fabs(float(ixmin)-xtor)>1.0e-8 ||
fabs(float(iymin)-ytor)>1.0e-8 ||
fabs(float(izmin)-zcon)>1.0e-8) {
if (fabs(double(ixmin)-xtor)>1.0e-8 ||
fabs(double(iymin)-ytor)>1.0e-8 ||
fabs(double(izmin)-zcon)>1.0e-8) {
tor_int(torindx,xtor,ytor,zcon,ixmin,iymin,izmin,
vtor,dtorx,dtory,dtorz);
} else {