void
print_lambda_matrix (FILE * outfile, lambda_matrix matrix, int m, int n)
{
int i;
for (i = 0; i < m; i++)
print_lambda_vector (outfile, matrix[i], n);
fprintf (outfile, "\n");
}
extern FILE *open_dhdl(const char *filename, const t_inputrec *ir,
const gmx_output_env_t *oenv)
{
FILE *fp;
const char *dhdl = "dH/d\\lambda", *deltag = "\\DeltaH", *lambda = "\\lambda",
*lambdastate = "\\lambda state";
char title[STRLEN], label_x[STRLEN], label_y[STRLEN];
int i, nps, nsets, nsets_de, nsetsbegin;
int n_lambda_terms = 0;
t_lambda *fep = ir->fepvals; /* for simplicity */
t_expanded *expand = ir->expandedvals;
char **setname;
char buf[STRLEN], lambda_vec_str[STRLEN], lambda_name_str[STRLEN];
int bufplace = 0;
int nsets_dhdl = 0;
int s = 0;
int nsetsextend;
gmx_bool write_pV = FALSE;
/* count the number of different lambda terms */
for (i = 0; i < efptNR; i++)
{
if (fep->separate_dvdl[i])
{
n_lambda_terms++;
}
}
if (fep->n_lambda == 0)
{
sprintf(title, "%s", dhdl);
sprintf(label_x, "Time (ps)");
sprintf(label_y, "%s (%s %s)",
dhdl, unit_energy, "[\\lambda]\\S-1\\N");
}
else
{
sprintf(title, "%s and %s", dhdl, deltag);
sprintf(label_x, "Time (ps)");
sprintf(label_y, "%s and %s (%s %s)",
dhdl, deltag, unit_energy, "[\\8l\\4]\\S-1\\N");
}
fp = gmx_fio_fopen(filename, "w+");
xvgr_header(fp, title, label_x, label_y, exvggtXNY, oenv);
if (!(ir->bSimTemp))
{
bufplace = sprintf(buf, "T = %g (K) ",
ir->opts.ref_t[0]);
}
if ((ir->efep != efepSLOWGROWTH) && (ir->efep != efepEXPANDED))
{
if ( (fep->init_lambda >= 0) && (n_lambda_terms == 1 ))
{
/* compatibility output */
sprintf(&(buf[bufplace]), "%s = %.4f", lambda, fep->init_lambda);
}
else
{
print_lambda_vector(fep, fep->init_fep_state, TRUE, FALSE,
lambda_vec_str);
print_lambda_vector(fep, fep->init_fep_state, TRUE, TRUE,
lambda_name_str);
sprintf(&(buf[bufplace]), "%s %d: %s = %s",
lambdastate, fep->init_fep_state,
lambda_name_str, lambda_vec_str);
}
}
xvgr_subtitle(fp, buf, oenv);
nsets_dhdl = 0;
if (fep->dhdl_derivatives == edhdlderivativesYES)
{
nsets_dhdl = n_lambda_terms;
}
/* count the number of delta_g states */
nsets_de = fep->lambda_stop_n - fep->lambda_start_n;
nsets = nsets_dhdl + nsets_de; /* dhdl + fep differences */
if (fep->n_lambda > 0 && (expand->elmcmove > elmcmoveNO))
{
nsets += 1; /*add fep state for expanded ensemble */
}
if (fep->edHdLPrintEnergy != edHdLPrintEnergyNO)
{
nsets += 1; /* add energy to the dhdl as well */
}
nsetsextend = nsets;
if ((ir->epc != epcNO) && (fep->n_lambda > 0) && (fep->init_lambda < 0))
{
nsetsextend += 1; /* for PV term, other terms possible if required for
the reduced potential (only needed with foreign
lambda, and only output when init_lambda is not
set in order to maintain compatibility of the
dhdl.xvg file) */
write_pV = TRUE;
}
snew(setname, nsetsextend);
if (expand->elmcmove > elmcmoveNO)
{
/* state for the fep_vals, if we have alchemical sampling */
sprintf(buf, "%s", "Thermodynamic state");
setname[s] = gmx_strdup(buf);
s += 1;
}
if (fep->edHdLPrintEnergy != edHdLPrintEnergyNO)
{
switch (fep->edHdLPrintEnergy)
{
case edHdLPrintEnergyPOTENTIAL:
sprintf(buf, "%s (%s)", "Potential Energy", unit_energy);
break;
case edHdLPrintEnergyTOTAL:
case edHdLPrintEnergyYES:
default:
sprintf(buf, "%s (%s)", "Total Energy", unit_energy);
}
setname[s] = gmx_strdup(buf);
s += 1;
}
if (fep->dhdl_derivatives == edhdlderivativesYES)
{
for (i = 0; i < efptNR; i++)
{
if (fep->separate_dvdl[i])
{
if ( (fep->init_lambda >= 0) && (n_lambda_terms == 1 ))
{
/* compatibility output */
sprintf(buf, "%s %s %.4f", dhdl, lambda, fep->init_lambda);
}
else
{
double lam = fep->init_lambda;
if (fep->init_lambda < 0)
{
lam = fep->all_lambda[i][fep->init_fep_state];
}
sprintf(buf, "%s %s = %.4f", dhdl, efpt_singular_names[i],
lam);
}
setname[s] = gmx_strdup(buf);
s += 1;
}
}
}
if (fep->n_lambda > 0)
{
/* g_bar has to determine the lambda values used in this simulation
* from this xvg legend.
*/
if (expand->elmcmove > elmcmoveNO)
{
nsetsbegin = 1; /* for including the expanded ensemble */
}
else
{
nsetsbegin = 0;
}
if (fep->edHdLPrintEnergy != edHdLPrintEnergyNO)
{
nsetsbegin += 1;
}
nsetsbegin += nsets_dhdl;
for (i = fep->lambda_start_n; i < fep->lambda_stop_n; i++)
{
print_lambda_vector(fep, i, FALSE, FALSE, lambda_vec_str);
if ( (fep->init_lambda >= 0) && (n_lambda_terms == 1 ))
{
/* for compatible dhdl.xvg files */
nps = sprintf(buf, "%s %s %s", deltag, lambda, lambda_vec_str);
}
else
{
nps = sprintf(buf, "%s %s to %s", deltag, lambda, lambda_vec_str);
}
if (ir->bSimTemp)
{
/* print the temperature for this state if doing simulated annealing */
sprintf(&buf[nps], "T = %g (%s)",
ir->simtempvals->temperatures[s-(nsetsbegin)],
unit_temp_K);
}
setname[s] = gmx_strdup(buf);
s++;
}
if (write_pV)
{
sprintf(buf, "pV (%s)", unit_energy);
setname[nsetsextend-1] = gmx_strdup(buf); /* the first entry after
nsets */
}
xvgr_legend(fp, nsetsextend, (const char **)setname, oenv);
for (s = 0; s < nsetsextend; s++)
{
sfree(setname[s]);
}
sfree(setname);
}
return fp;
}
void
linear_transform_loops (struct loops *loops)
{
unsigned int i;
compute_immediate_uses (TDFA_USE_OPS | TDFA_USE_VOPS, NULL);
for (i = 1; i < loops->num; i++)
{
unsigned int depth = 0;
varray_type datarefs;
varray_type dependence_relations;
struct loop *loop_nest = loops->parray[i];
struct loop *temp;
VEC (tree) *oldivs = NULL;
VEC (tree) *invariants = NULL;
lambda_loopnest before, after;
lambda_trans_matrix trans;
bool problem = false;
bool need_perfect_nest = false;
/* If it's not a loop nest, we don't want it.
We also don't handle sibling loops properly,
which are loops of the following form:
for (i = 0; i < 50; i++)
{
for (j = 0; j < 50; j++)
{
...
}
for (j = 0; j < 50; j++)
{
...
}
} */
if (!loop_nest->inner)
continue;
depth = 1;
for (temp = loop_nest->inner; temp; temp = temp->inner)
{
flow_loop_scan (temp, LOOP_ALL);
/* If we have a sibling loop or multiple exit edges, jump ship. */
if (temp->next || temp->num_exits != 1)
{
problem = true;
break;
}
depth ++;
}
if (problem)
continue;
/* Analyze data references and dependence relations using scev. */
VARRAY_GENERIC_PTR_INIT (datarefs, 10, "datarefs");
VARRAY_GENERIC_PTR_INIT (dependence_relations, 10,
"dependence_relations");
compute_data_dependences_for_loop (depth, loop_nest,
&datarefs, &dependence_relations);
if (dump_file && (dump_flags & TDF_DETAILS))
{
unsigned int j;
for (j = 0; j < VARRAY_ACTIVE_SIZE (dependence_relations); j++)
{
struct data_dependence_relation *ddr =
(struct data_dependence_relation *)
VARRAY_GENERIC_PTR (dependence_relations, j);
if (DDR_ARE_DEPENDENT (ddr) == NULL_TREE)
{
fprintf (dump_file, "DISTANCE_V (");
print_lambda_vector (dump_file, DDR_DIST_VECT (ddr),
DDR_SIZE_VECT (ddr));
fprintf (dump_file, ")\n");
fprintf (dump_file, "DIRECTION_V (");
print_lambda_vector (dump_file, DDR_DIR_VECT (ddr),
DDR_SIZE_VECT (ddr));
fprintf (dump_file, ")\n");
}
}
fprintf (dump_file, "\n\n");
}
/* Build the transformation matrix. */
trans = lambda_trans_matrix_new (depth, depth);
lambda_matrix_id (LTM_MATRIX (trans), depth);
trans = try_interchange_loops (trans, depth, dependence_relations,
datarefs, loop_nest);
if (lambda_trans_matrix_id_p (trans))
{
if (dump_file)
fprintf (dump_file, "Won't transform loop. Optimal transform is the identity transform\n");
continue;
}
/* Check whether the transformation is legal. */
if (!lambda_transform_legal_p (trans, depth, dependence_relations))
{
if (dump_file)
fprintf (dump_file, "Can't transform loop, transform is illegal:\n");
continue;
}
if (!perfect_nest_p (loop_nest))
need_perfect_nest = true;
before = gcc_loopnest_to_lambda_loopnest (loops,
loop_nest, &oldivs,
&invariants,
need_perfect_nest);
if (!before)
continue;
if (dump_file)
{
fprintf (dump_file, "Before:\n");
print_lambda_loopnest (dump_file, before, 'i');
}
after = lambda_loopnest_transform (before, trans);
if (dump_file)
{
fprintf (dump_file, "After:\n");
print_lambda_loopnest (dump_file, after, 'u');
}
lambda_loopnest_to_gcc_loopnest (loop_nest, oldivs, invariants,
after, trans);
if (dump_file)
fprintf (dump_file, "Successfully transformed loop.\n");
oldivs = NULL;
invariants = NULL;
free_dependence_relations (dependence_relations);
free_data_refs (datarefs);
}
free_df ();
scev_reset ();
rewrite_into_loop_closed_ssa ();
#ifdef ENABLE_CHECKING
verify_loop_closed_ssa ();
#endif
}
