/**
* Simulates the line-of-sight calculation on GPU.-
*
*/
static int
DoProfile_gpu (double **Obst_high,
double **Obst_dist,
double **Offset,
double ResDist,
double **Raster,
double xBS,
double yBS,
double ZoTransBS,
int xN,
int yN,
double scale,
double radius)
{
#ifdef _PERFORMANCE_METRICS_
measure_time ("Simulating Line-of-sight on GPU");
#endif
double AZI;
int ix, iy;
double dx, dy;
//
// LOS and obstacle height calculation is executed only once,
// because its results are constant throughout the optimization
//
/* Offset ini
for (ix = 0; ix < xN; ix++)
{
for (iy = 0; iy < yN; iy++)
{
Offset[ix][iy]=999;
}
}*/
// Kvadrant I
for (ix = 0; ix < xN; ix++)
{
//Patrik AZI = atan((ix - xBS) / yBS);
AZI = atan((ix - floor(xBS)) / floor(yBS));
if (cos(AZI) > sin(AZI))
{
//Patrik dx = sin(AZI) / cos(AZI);
//Patrik dy = -cos(AZI) / cos(AZI);
dx = (ix - floor(xBS)) / floor(yBS); // tan(AZI)
dy = -1;
}
else
{
//Patrik dx = sin(AZI) / sin(AZI);
//Patrik dy = -cos(AZI) / sin(AZI);
dx = 1;
dy = -floor(yBS)/(ix - floor(xBS)); // ctan(AZI)
}
calc_profile (Obst_high, Obst_dist, Raster, Offset, dx, dy, xBS, yBS, ZoTransBS, xN, yN, scale, radius);
#ifdef _DEBUG_INFO_
printf ("DoProfile -> 1st quadrant: %d\n", ix);
#endif
}
/* Kvadrant III
for (ix = 0; ix < xN; ix++)
{
//Patrik AZI = atan((ix - xBS) / (yN - yBS));
AZI = atan((ix - floor(xBS)) / (yN - floor(yBS)));
if (cos(AZI) > sin(AZI))
{
//Patrik dx = sin(AZI) / cos(AZI);
//Patrik dy = cos(AZI) / cos(AZI);
dx = (ix - floor(xBS)) / (yN - floor(yBS)); // tan(AZI)
dy = 1;
}
else
{
//Patrik dx = sin(AZI) / sin(AZI);
//Patrik dy = cos(AZI) / sin(AZI);
dx = 1;
dy = (yN - floor(yBS)) / (ix - floor(xBS)); // ctan(AZI)
}
calc_profile (Obst_high, Obst_dist, Raster, Offset, dx, dy, xBS, yBS, ZoTransBS, xN, yN, scale, radius);
#ifdef _DEBUG_INFO_
printf ("DoProfile -> 3rd quadrant: %d\n", ix);
#endif
}
// Kvadrant II
for (iy = 0; iy < yN; iy++)
{
//Patrik AZI = atan((iy - yBS) / (xN - xBS));
AZI = atan((iy - floor(yBS)) / (xN - floor(xBS)));
if (cos(AZI) > sin(AZI))
{
//Patrik dx = cos(AZI) / cos(AZI);
//Patrik dy = sin(AZI) / cos(AZI);
dx = 1;
dy = (iy - floor(yBS)) / (xN - floor(xBS)); // tan(AZI)
}
else
{
//Patrik dx = cos(AZI) / sin(AZI);
//Patrik dy = sin(AZI) / sin(AZI);
dx = (xN - floor(xBS)) / (iy - floor(yBS)); // ctan(AZI)
dy = 1;
}
calc_profile (Obst_high, Obst_dist, Raster, Offset, dx, dy, xBS, yBS, ZoTransBS, xN, yN, scale, radius);
#ifdef _DEBUG_INFO_
printf ("DoProfile -> 2nd quadrant: %d\n", ix);
#endif
}
// Kvadrant IV
for (iy = 0; iy < yN; iy++)
{
//Patrik AZI = atan((iy - yBS) / xBS);
AZI = atan((iy - floor(yBS)) / floor(xBS));
if (cos(AZI) > sin(AZI))
{
//Patrik dx = -cos(AZI) / cos(AZI);
//Patrik dy = sin(AZI) / cos(AZI);
dx = -1;
dy = (iy - floor(yBS)) / floor(xBS); // tan(AZI)
}
else
{
//Patrik dx = -cos(AZI) / sin(AZI);
//Patrik dy = sin(AZI) / sin(AZI);
dx = -floor(xBS) / (iy - floor(yBS)); // ctan(AZI)
dy = 1;
}
calc_profile (Obst_high, Obst_dist, Raster, Offset, dx, dy, xBS, yBS, ZoTransBS, xN, yN, scale, radius);
#ifdef _DEBUG_INFO_
printf ("DoProfile -> 4th quadrant: %d\n", ix);
#endif
}*/
#ifdef _PERFORMANCE_METRICS_
measure_time (NULL);
#endif
return 0;
}
/* volume of a domain */
real volume (struct potpars *pp, struct pdb_ATOM model[], struct domain *dom,
struct pprofile *prf) {
real vol, Rmax, zmin, zmax;
real min; /* global (hopefully) minimum in the total potential */
int i,first,last;
/* take all atoms of this and neighboring domains: "Take them
out. All of them!" (Senator Palpartine aka Darth Sidious) */
first = (dom->prev) ? dom->prev->first_site : dom->first_site;
last = (dom->next) ? dom->next->last_site : dom->last_site;
pp->ncenters=last-first + 1;
mesg(SUB1,"volume(): Using %d atoms (%d -> %d), centered on domain '%s'.",
pp->ncenters,first,last,dom->description);
Rmax = (prf->bSet) ? prf->Rmax : dom->rho1/10.0;
zmin=(dom->z1 - dom->dz/2.0)/10.0;
zmax=(dom->z2 + dom->dz/2.0)/10.0;
/* setup the function to be integrated */
/* (1) find the minimum
- requires a function in cartesian coordinates
-> setup the centers in cartesian
- use cartesian vlj()
*/
{
Cartesian pos;
pp->xyzcenters=grid2_alloc(pp->ncenters,3);
for(i=0;i<pp->ncenters;i++) {
pos = cyl2cart(model[i+first].cpos);
pp->xyzcenters[i][XX]=pos.x/10.0;
pp->xyzcenters[i][YY]=pos.y/10.0;
pp->xyzcenters[i][ZZ]=pos.z/10.0;
}
init_vljcyl(pp);
mesg(VERBOSE,"Potential: %s with ffgmx OW-CH4 interaction parameters at T=%g K",
"Lennard-Jones 12-6 V_LJ(x,y,z)", pp->Temp);
pp->min=find_min(vljvec,Rmax,zmin,zmax,NULL);
mesg(VERBOSE,"Minimum: %f\n",pp->min);
}
/* (2) calculate the volume
- this is better done in cylindrical coordinates
--> setup again (and use cylindrical LJ)
*/
/* These cylindrical coordinates are buried in structures; I rather
have them as simple arrays: AND Length has to be in nm (not
Angstrom) because this is the length unit in the Lennard-Jones
parameters (currently CH4-OW hardcoded) */
pp->centers=grid2_alloc(pp->ncenters,3);
for(i=0;i<pp->ncenters;i++) {
pp->centers[i][RAD]=model[i+first].cpos.rho/10.0;
pp->centers[i][PHI]=model[i+first].cpos.phi;
pp->centers[i][ZZZ]=model[i+first].cpos.z/10.0;
}
init_vljcyl(pp); /* now with the minimum found and with the
LJ-centers in cylindrical coordinates! */
mesg(VERBOSE,"Potential: Shifted Lennard-Jones 12-6 V_LJ(r,phi,z) - %g kT "
"with ffgmx OW-CH4 interaction parameters at T=%g K", pp->min, pp->Temp);
init_gaussleg(pp->ngaussleg);
mesg(VERBOSE,"Using %d-point Gauss-Legendre quadrature for the volume integrals.",
pp->ngaussleg);
if (prf->bPlot) plot_potential(vljcyl,Rmax,zmin,zmax,prf->nzplot);
/*
mesg(VERBOSE,"Potential: %s with ffgmx OW-CH4 interaction parameters",
(prf->pot == vRljcyl) ? "WCA repulsive V_R,LJ(r)" : "Lennard-Jones 12-6 V_LJ(r)");
*/
#ifdef TESTCASE
{
real vexact;
/* test case: this should give the exact volume */
mesg(SUB1,"-------> Internal test of volume integration <-------");
vexact=PI*Rmax*Rmax*(zmax-zmin);
mesg(SUB1,"VOLUME_TEST: R[nm] <%f> R_c[nm] <%f> L[nm] <%f> V=¶·R_c²·L[nm³] <%f>",
dom->r1/10.0, Rmax, zmax-zmin, vexact);
vol=cylint(cylconst, 0,Rmax, 0, 2*PI, zmin,zmax);
mesg(SUB1,"VOLUME_TEST: f=1: Volume <%f> V_exact <%f>", vol,vexact);
vol=cylint(cylcos, 0,Rmax, 0, 2*PI, zmin,zmax);
vexact=0;
mesg(SUB1,"VOLUME_TEST: f=cos(phi): Volume <%f> V_exact <%f>", vol,vexact);
vol=cylint(cyl3, 0,Rmax, 0, 2*PI, 0,zmax-zmin);
vexact=(1-exp(-Rmax))*PI*pow(zmax-zmin,3)/3.0;
mesg(SUB1,"VOLUME_TEST: f=1/r exp(-r)*cos(phi)*cos(phi)*z: Volume <%f> V_exact <%f>",
vol,vexact);
vexact=1.0; /* PI*Rmax*Rmax*(zmax-zmin); */
vol = tdavg(Qvol,Zero, Rmax,zmin,zmax);
mesg(SUB1,"VOLUME_TEST: <Qvol>, V(r)=0: Volume <%f> V_exact <%f>",
vol,vexact);
/* this analytical soln is alraedy specialised for FHG=6 */
vexact=(1.0-4.0*exp(-3.0))/(1-exp(-6.0*Rmax)*(1.0+6.0*Rmax));
vol = tdavg(Qvol,LinCheck, Rmax,zmin,zmax);
mesg(SUB1,"VOLUME_TEST: <Qvol>, V(r)=6r: Volume <%f> V_exact <%f>",
vol,vexact);
/* correct one, f = 6, gives the same as above */
#define FHG 6.0
vexact= -(exp(FHG*(-0.5 + Rmax))*
(-2.0 + 2.0*exp(FHG/2.) - FHG))/ (2.*(1.0 - exp(FHG*Rmax) + FHG*Rmax));
vol = tdavg(Qvol,LinCheck, Rmax,zmin,zmax);
mesg(SUB1,"VOLUME_TEST: <Qvol>, V(r)=f/beta r nm^-1: Volume <%f> V_exact <%f>",
vol,vexact);
/* g(E) * exp(-bE) * f()
f(r) = K1/2 r^2 (integral from Mathematica)
*/
vexact=2.0*PI*(zmax-zmin)*
(K1*pow(Rmax,2) - (3.0*sqrt(2.0/PI)*sqrt(K1*pow(Rmax,2)))/
exp((K1*pow(Rmax,2))/2.) +
(3.0 - K1*pow(Rmax,2))*
erf(sqrt(K1*pow(Rmax,2))/sqrt(2)))/(2.*K1);
vol = xV(harmonic,Rmax,zmin,zmax);
mesg(SUB1,"VOLUME_TEST: xV: V(r)= k/2b r² nm^-1: Volume <%f> V_exact <%f>",
vol,vexact);
mesg(SUB1,"------> End of testcases <-------\n");
}
#endif /* TESTCASE */
/* total volume */
/* simple & inefficient (two integrations):
V = <Q> = Tr Qexp(-beta H) / Tr exp(-beta H)
*/
mesg(INPUT,"VOLUME_INPUT: R[nm] <%f> R_c[nm] <%f> L[nm] <%f> V=¶·R_c²·L[nm³] <%f>",
dom->r1/10.0, Rmax, zmax-zmin, PI*Rmax*Rmax*(zmax-zmin));
mesg(INPUT,"VOLUME_PARAMETERS: Rmax[nm] <%f> z1 <%f> z2 <%f>",Rmax,zmin, zmax);
/* accessible volume, Labbook II, p84 */
vol = xV(vljshiftcyl,Rmax,zmin,zmax);
mesg(INPUT,"VOLUME_DATA: xV Volume[nm³] <%f> R*[nm] <%f>\n",
vol,sqrt(vol/(PI*(zmax-zmin))));
/* normalised configurational volume, Labbok II, p79 (rubbish!) */
vol = Zsum(vljshiftcyl,Rmax,zmin,zmax);
mesg(INPUT,"VOLUME_DATA: v1/Z Volume[nm³] <%f> R*[nm] <%f>\n",
vol,sqrt(vol/(PI*(zmax-zmin))));
/* Thermodynamic average at fixed particle energy, Labbook II, p78 */
/* vol = tdavg(Qvol,prf->pp->u1, Rmax,zmin,zmax); */
/* mesg(INPUT,"VOLUME_DATA: <Qvol> Volume[nm³] <%f> R*[nm] <%f>\n", */
/* vol,sqrt(vol/(PI*(zmax-zmin)))); */
/* Pure configurational volume (unnormalised) */
/* vol = cylint(Z_V, 0,Rmax, 0,2*PI, zmin,zmax); */
/* mesg(INPUT,"VOLUME_DATA: v1 Volume[nm³] <%f> R*[nm] <%f>\n", */
/* vol,sqrt(vol/(PI*(zmax-zmin)))); */
if (prf->bSet) calc_profile(prf);
free_gaussleg();
free(pp->centers);
free(pp->xyzcenters);
return vol;
}
