static void cmp_rvec(FILE *fp,const char *s,int index,rvec i1,rvec i2,real ftol,real abstol)
{
if(!equal_real(i1[XX],i2[XX],ftol,abstol) ||
!equal_real(i1[YY],i2[YY],ftol,abstol) ||
!equal_real(i1[ZZ],i2[ZZ],ftol,abstol))
{
if (index != -1)
fprintf(fp,"%s[%5d] (%12.5e %12.5e %12.5e) - (%12.5e %12.5e %12.5e)\n",
s,index,i1[XX],i1[YY],i1[ZZ],i2[XX],i2[YY],i2[ZZ]);
else
fprintf(fp,"%s (%12.5e %12.5e %12.5e) - (%12.5e %12.5e %12.5e)\n",
s,i1[XX],i1[YY],i1[ZZ],i2[XX],i2[YY],i2[ZZ]);
}
}
static void cmp_iparm_AB(FILE *fp, const char *s, t_functype ft,
const t_iparams &ip1, real ftol, real abstol)
{
int nrfpA, nrfpB, p0, i;
gmx_bool bDiff;
/* Normally the first parameter is perturbable */
p0 = 0;
nrfpA = interaction_function[ft].nrfpA;
nrfpB = interaction_function[ft].nrfpB;
if (ft == F_PDIHS)
{
nrfpB = 2;
}
else if (interaction_function[ft].flags & IF_TABULATED)
{
/* For tabulated interactions only the second parameter is perturbable */
p0 = 1;
nrfpB = 1;
}
bDiff = FALSE;
for (i = 0; i < nrfpB && !bDiff; i++)
{
bDiff = !equal_real(ip1.generic.buf[p0+i], ip1.generic.buf[nrfpA+i], ftol, abstol);
}
if (bDiff)
{
fprintf(fp, "%s: ", s);
pr_iparams(fp, ft, &ip1);
}
}
static void cmp_energies(FILE *fp,int step1,int step2,
t_energy e1[],t_energy e2[],
gmx_enxnm_t *enm1,gmx_enxnm_t *enm2,
real ftol,real abstol,
int nre,int *ind1,int *ind2,int maxener)
{
int i,ii;
int *tensi,len,d1,d2;
real ftol_i,abstol_i;
snew(tensi,maxener);
/* Check for tensor elements ending on "-XX", "-XY", ... , "-ZZ" */
for(i=0; (i<maxener); i++) {
ii = ind1[i];
tensi[i] = -1;
len = strlen(enm1[ii].name);
if (len > 3 && enm1[ii].name[len-3] == '-') {
d1 = enm1[ii].name[len-2] - 'X';
d2 = enm1[ii].name[len-1] - 'X';
if (d1 >= 0 && d1 < DIM &&
d2 >= 0 && d2 < DIM) {
tensi[i] = d1*DIM + d2;
}
}
}
for(i=0; (i<maxener); i++) {
/* Check if this is an off-diagonal tensor element */
if (tensi[i] >= 0 && tensi[i] != 0 && tensi[i] != 4 && tensi[i] != 8) {
/* Turn on the relative tolerance check (4 is maximum relative diff.) */
ftol_i = 5;
/* Do the relative tolerance through an absolute tolerance times
* the size of diagonal components of the tensor.
*/
abstol_i = ftol*ener_tensor_diag(nre,ind1,ind2,enm1,tensi,i,e1,e2);
if (debug) {
fprintf(debug,"tensor '%s' val %f diag %f\n",
enm1[i].name,e1[i].e,abstol_i/ftol);
}
if (abstol_i > 0) {
/* We found a diagonal, we need to check with the minimum tolerance */
abstol_i = min(abstol_i,abstol);
} else {
/* We did not find a diagonal, ignore the relative tolerance check */
abstol_i = abstol;
}
} else {
ftol_i = ftol;
abstol_i = abstol;
}
if (!equal_real(e1[ind1[i]].e,e2[ind2[i]].e,ftol_i,abstol_i)) {
fprintf(fp,"%-15s step %3d: %12g, step %3d: %12g\n",
enm1[ind1[i]].name,
step1,e1[ind1[i]].e,
step2,e2[ind2[i]].e);
}
}
sfree(tensi);
}
static void
cmp_real(FILE *fp,const char *s,int index,real i1,real i2,real ftol,real abstol)
{
if (!equal_real(i1,i2,ftol,abstol)) {
if (index != -1)
fprintf(fp,"%s[%2d] (%e - %e)\n",s,index,i1,i2);
else
fprintf(fp,"%s (%e - %e)\n",s,i1,i2);
}
}
void cmp_iparm(FILE *fp,const char *s,t_functype ft,
t_iparams ip1,t_iparams ip2,real ftol,real abstol)
{
int i;
gmx_bool bDiff;
bDiff=FALSE;
for(i=0; i<MAXFORCEPARAM && !bDiff; i++)
bDiff = !equal_real(ip1.generic.buf[i],ip2.generic.buf[i],ftol,abstol);
if (bDiff) {
fprintf(fp,"%s1: ",s);
pr_iparams(fp,ft,&ip1);
fprintf(fp,"%s2: ",s);
pr_iparams(fp,ft,&ip2);
}
}
