t_forcetable make_tables(FILE *out,const output_env_t oenv,
const t_forcerec *fr,
gmx_bool bVerbose,const char *fn,
real rtab,int flags)
{
const char *fns[3] = { "ctab.xvg", "dtab.xvg", "rtab.xvg" };
const char *fns14[3] = { "ctab14.xvg", "dtab14.xvg", "rtab14.xvg" };
FILE *fp;
t_tabledata *td;
gmx_bool b14only,bReadTab,bGenTab;
real x0,y0,yp;
int i,j,k,nx,nx0,tabsel[etiNR];
real scalefactor;
t_forcetable table;
b14only = (flags & GMX_MAKETABLES_14ONLY);
if (flags & GMX_MAKETABLES_FORCEUSER) {
tabsel[etiCOUL] = etabUSER;
tabsel[etiLJ6] = etabUSER;
tabsel[etiLJ12] = etabUSER;
} else {
set_table_type(tabsel,fr,b14only);
}
snew(td,etiNR);
table.r = rtab;
table.scale = 0;
table.n = 0;
table.scale_exp = 0;
nx0 = 10;
nx = 0;
table.interaction = GMX_TABLE_INTERACTION_ELEC_VDWREP_VDWDISP;
table.format = GMX_TABLE_FORMAT_CUBICSPLINE_YFGH;
table.formatsize = 4;
table.ninteractions = 3;
table.stride = table.formatsize*table.ninteractions;
/* Check whether we have to read or generate */
bReadTab = FALSE;
bGenTab = FALSE;
for(i=0; (i<etiNR); i++) {
if (ETAB_USER(tabsel[i]))
bReadTab = TRUE;
if (tabsel[i] != etabUSER)
bGenTab = TRUE;
}
if (bReadTab) {
read_tables(out,fn,etiNR,0,td);
if (rtab == 0 || (flags & GMX_MAKETABLES_14ONLY)) {
rtab = td[0].x[td[0].nx-1];
table.n = td[0].nx;
nx = table.n;
} else {
if (td[0].x[td[0].nx-1] < rtab)
gmx_fatal(FARGS,"Tables in file %s not long enough for cut-off:\n"
"\tshould be at least %f nm\n",fn,rtab);
nx = table.n = (int)(rtab*td[0].tabscale + 0.5);
}
table.scale = td[0].tabscale;
nx0 = td[0].nx0;
}
if (bGenTab) {
if (!bReadTab) {
#ifdef GMX_DOUBLE
table.scale = 2000.0;
#else
table.scale = 500.0;
#endif
nx = table.n = rtab*table.scale;
}
}
if (fr->bBHAM) {
if(fr->bham_b_max!=0)
table.scale_exp = table.scale/fr->bham_b_max;
else
table.scale_exp = table.scale;
}
/* Each table type (e.g. coul,lj6,lj12) requires four
* numbers per nx+1 data points. For performance reasons we want
* the table data to be aligned to 16-byte.
*/
snew_aligned(table.data, 12*(nx+1)*sizeof(real),16);
for(k=0; (k<etiNR); k++) {
if (tabsel[k] != etabUSER) {
init_table(out,nx,nx0,
(tabsel[k] == etabEXPMIN) ? table.scale_exp : table.scale,
&(td[k]),!bReadTab);
fill_table(&(td[k]),tabsel[k],fr);
if (out)
fprintf(out,"%s table with %d data points for %s%s.\n"
"Tabscale = %g points/nm\n",
ETAB_USER(tabsel[k]) ? "Modified" : "Generated",
td[k].nx,b14only?"1-4 ":"",tprops[tabsel[k]].name,
td[k].tabscale);
}
/* Set scalefactor for c6/c12 tables. This is because we save flops in the non-table kernels
* by including the derivative constants (6.0 or 12.0) in the parameters, since
* we no longer calculate force in most steps. This means the c6/c12 parameters
* have been scaled up, so we need to scale down the table interactions too.
* It comes here since we need to scale user tables too.
*/
if(k==etiLJ6)
{
scalefactor = 1.0/6.0;
}
else if(k==etiLJ12 && tabsel[k]!=etabEXPMIN)
{
scalefactor = 1.0/12.0;
}
else
{
scalefactor = 1.0;
}
copy2table(table.n,k*4,12,td[k].x,td[k].v,td[k].f,scalefactor,table.data);
if (bDebugMode() && bVerbose) {
if (b14only)
fp=xvgropen(fns14[k],fns14[k],"r","V",oenv);
else
fp=xvgropen(fns[k],fns[k],"r","V",oenv);
/* plot the output 5 times denser than the table data */
for(i=5*((nx0+1)/2); i<5*table.n; i++) {
x0 = i*table.r/(5*(table.n-1));
evaluate_table(table.data,4*k,12,table.scale,x0,&y0,&yp);
fprintf(fp,"%15.10e %15.10e %15.10e\n",x0,y0,yp);
}
gmx_fio_fclose(fp);
}
done_tabledata(&(td[k]));
}
sfree(td);
return table;
}
t_forcetable make_tables(FILE *out,const output_env_t oenv,
const t_forcerec *fr,
gmx_bool bVerbose,const char *fn,
real rtab,int flags)
{
const char *fns[3] = { "ctab.xvg", "dtab.xvg", "rtab.xvg" };
const char *fns14[3] = { "ctab14.xvg", "dtab14.xvg", "rtab14.xvg" };
FILE *fp;
t_tabledata *td;
gmx_bool b14only,bReadTab,bGenTab;
real x0,y0,yp;
int i,j,k,nx,nx0,tabsel[etiNR];
t_forcetable table;
b14only = (flags & GMX_MAKETABLES_14ONLY);
if (flags & GMX_MAKETABLES_FORCEUSER) {
tabsel[etiCOUL] = etabUSER;
tabsel[etiLJ6] = etabUSER;
tabsel[etiLJ12] = etabUSER;
} else {
set_table_type(tabsel,fr,b14only);
}
snew(td,etiNR);
table.r = rtab;
table.scale = 0;
table.n = 0;
table.scale_exp = 0;
nx0 = 10;
nx = 0;
/* Check whether we have to read or generate */
bReadTab = FALSE;
bGenTab = FALSE;
for(i=0; (i<etiNR); i++) {
if (ETAB_USER(tabsel[i]))
bReadTab = TRUE;
if (tabsel[i] != etabUSER)
bGenTab = TRUE;
}
if (bReadTab) {
read_tables(out,fn,etiNR,0,td);
if (rtab == 0 || (flags & GMX_MAKETABLES_14ONLY)) {
rtab = td[0].x[td[0].nx-1];
table.n = td[0].nx;
nx = table.n;
} else {
if (td[0].x[td[0].nx-1] < rtab)
gmx_fatal(FARGS,"Tables in file %s not long enough for cut-off:\n"
"\tshould be at least %f nm\n",fn,rtab);
nx = table.n = (int)(rtab*td[0].tabscale + 0.5);
}
table.scale = td[0].tabscale;
nx0 = td[0].nx0;
}
if (bGenTab) {
if (!bReadTab) {
#ifdef GMX_DOUBLE
table.scale = 2000.0;
#else
table.scale = 500.0;
#endif
nx = table.n = rtab*table.scale;
}
}
if (fr->bBHAM) {
if(fr->bham_b_max!=0)
table.scale_exp = table.scale/fr->bham_b_max;
else
table.scale_exp = table.scale;
}
/* Each table type (e.g. coul,lj6,lj12) requires four
* numbers per nx+1 data points. For performance reasons we want
* the table data to be aligned to 16-byte.
*/
snew_aligned(table.tab, 12*(nx+1)*sizeof(real),16);
for(k=0; (k<etiNR); k++) {
if (tabsel[k] != etabUSER) {
init_table(out,nx,nx0,
(tabsel[k] == etabEXPMIN) ? table.scale_exp : table.scale,
&(td[k]),!bReadTab);
fill_table(&(td[k]),tabsel[k],fr);
if (out)
fprintf(out,"%s table with %d data points for %s%s.\n"
"Tabscale = %g points/nm\n",
ETAB_USER(tabsel[k]) ? "Modified" : "Generated",
td[k].nx,b14only?"1-4 ":"",tprops[tabsel[k]].name,
td[k].tabscale);
}
copy2table(table.n,k*4,12,td[k].x,td[k].v,td[k].f,table.tab);
if (bDebugMode() && bVerbose) {
if (b14only)
fp=xvgropen(fns14[k],fns14[k],"r","V",oenv);
else
fp=xvgropen(fns[k],fns[k],"r","V",oenv);
/* plot the output 5 times denser than the table data */
for(i=5*((nx0+1)/2); i<5*table.n; i++) {
x0 = i*table.r/(5*(table.n-1));
evaluate_table(table.tab,4*k,12,table.scale,x0,&y0,&yp);
fprintf(fp,"%15.10e %15.10e %15.10e\n",x0,y0,yp);
}
gmx_fio_fclose(fp);
}
done_tabledata(&(td[k]));
}
sfree(td);
return table;
}
void make_tables(FILE *out,t_forcerec *fr,bool bVerbose,char *fn)
{
static char *fns[3] = { "ctab.xvg", "dtab.xvg", "rtab.xvg" };
FILE *fp;
t_tabledata *td;
bool bReadTab,bGenTab;
real x0,y0,yp,rtab;
int i,j,k,nx,nx0,tabsel[etiNR];
set_table_type(tabsel,fr);
snew(td,etiNR);
fr->tabscale = 0;
rtab = fr->rtab;
nx0 = 10;
nx = 0;
/* Check whether we have to read or generate */
bReadTab = FALSE;
bGenTab = FALSE;
for(i=0; (i<etiNR); i++) {
if (tabsel[i] == etabUSER)
bReadTab = TRUE;
else
bGenTab = TRUE;
}
if (bReadTab) {
read_tables(out,fn,td);
fr->tabscale = td[0].tabscale;
fr->rtab = td[0].x[td[0].nx-1];
nx0 = td[0].nx0;
nx = fr->ntab = fr->rtab*fr->tabscale;
if (fr->rtab < rtab)
fatal_error(0,"Tables in file %s not long enough for cut-off:\n"
"\tshould be at least %f nm\n",fn,rtab);
}
if (bGenTab) {
if (!bReadTab) {
#ifdef DOUBLE
fr->tabscale = 2000.0;
#else
fr->tabscale = 500.0;
#endif
nx = fr->ntab = fr->rtab*fr->tabscale;
}
}
snew(fr->coulvdwtab,12*(nx+1)+1);
for(k=0; (k<etiNR); k++) {
if (tabsel[k] != etabUSER) {
init_table(out,nx,nx0,tabsel[k],
(tabsel[k] == etabEXPMIN) ? fr->tabscale_exp : fr->tabscale,
&(td[k]),!bReadTab);
fill_table(&(td[k]),tabsel[k],fr);
if (out)
fprintf(out,"Generated table with %d data points for %s.\n"
"Tabscale = %g points/nm\n",
td[k].nx,tabnm[tabsel[k]],td[k].tabscale);
}
copy2table(td[k].nx,k*4,12,td[k].x,td[k].v,td[k].v2,fr->coulvdwtab,-1);
if (bDebugMode() && bVerbose) {
fp=xvgropen(fns[k],fns[k],"r","V");
for(i=td[k].nx0+1; (i<td[k].nx-1); i++) {
for(j=0; (j<4); j++) {
x0=td[k].x[i]+0.25*j*(td[k].x[i+1]-td[k].x[i]);
splint(td[k].x,td[k].v,td[k].v2,nx-3,x0,&y0,&yp);
if(fp)
fprintf(fp,"%15.10e %15.10e %15.10e\n",x0,y0,yp);
}
}
ffclose(fp);
}
done_tabledata(&(td[k]));
}
sfree(td);
}
