gint read_gms_out(gchar *filename, struct model_pak *model)
{
gint flag, frame, num_tokens, len, i, index, bad_andrew;
gchar **buff, line[LINELEN], *keyword, *option;
GString *property_string;
FILE *fp;
fp = fopen(filename, "rt");
if (!fp)
{
sprintf(line, "Unable to open file %s\n", filename);
gui_text_show(ERROR, line);
return(1);
}
model->periodic = 0;
flag=frame=0;
/* read in BASIS OPTIONS */
while (!fgetline(fp, line))
{
if (g_ascii_strncasecmp(line, " BASIS OPTIONS", 18) == 0)
{
/* skip line */
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading basis options\n");
return(2);
}
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading basis options\n");
return(2);
}
/* get first line of options i.e. basis set */
buff = tokenize(line, &num_tokens);
/* GBASIS=STO IGAUSS= 3 POLAR=NONE */
keyword = *(buff+0);
if (g_ascii_strncasecmp(keyword, GMS_BASIS_TXT, len = strlen(GMS_BASIS_TXT)) == 0)
{
if (read_keyword(&keyword[len], basis_types, &bad_andrew) > 0)
{
sprintf(line, "invalid basis %s\n", &keyword[len]);
gui_text_show(ERROR, line);
return(3);
}
model->gamess.basis = bad_andrew;
}
model->gamess.ngauss = (gint) str_to_float(*(buff+2));
g_strfreev(buff);
/* get 2nd line of options i.e. NDFUNC and DIFFSP */
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading basis options\n");
return(2);
}
buff = tokenize(line, &num_tokens);
/* NDFUNC= 0 DIFFSP= F */
model->gamess.num_d = str_to_float(*(buff+1));
if (g_ascii_strncasecmp(*(buff+3), "F", 1) == 0)
model->gamess.have_heavy_diffuse = FALSE;
else
model->gamess.have_heavy_diffuse = TRUE;
g_strfreev(buff);
/* get 3rd line of options i.e. MULT and ICHARG */
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading basis options\n");
return(2);
}
buff = tokenize(line, &num_tokens);
/* NPFUNC= 0 DIFFS= F */
model->gamess.num_p = (gint) str_to_float(*(buff+1));
if (g_ascii_strncasecmp(*(buff+3), "F", 1) == 0)
model->gamess.have_hydrogen_diffuse = FALSE;
else
model->gamess.have_hydrogen_diffuse = TRUE;
g_strfreev(buff);
/* TODO f functions */
flag++;
break;
}
}
if (!flag)
{
/* no basis present so set to user defined and rewind file */
model->gamess.basis = GMS_USER;
rewind(fp);
}
flag=0;
/* read in RUN TITLE */
while (!fgetline(fp, line))
{
if (g_ascii_strncasecmp(line, " RUN TITLE", 14) == 0)
{
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading title\n");
return(2);
}
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading title\n");
return(2);
}
model->gamess.title = g_strdup(g_strstrip(line));
flag++;
break;
}
}
if (!flag)
{
gui_text_show(ERROR, "RUN TITLE not found\n");
return(2);
}
flag=0;
/* read in $CONTRL OPTIONS */
while (!fgetline(fp, line))
{
if (g_ascii_strncasecmp(line, " $CONTRL OPTIONS", 20) == 0)
{
flag++;
if (fgetline(fp, line))
/* skip line of dashes */
{
gui_text_show(ERROR, "unexpected end of file reading contrl options\n");
return(3);
}
while (TRUE)
{
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading contrl options\n");
return(3);
}
/* is the line the blank line signalling end of control options? */
if (strlen(g_strchug(line)) == 0)
break;
/* break up line into option pairs */
/* each pair takes 15 characters with 5 characters between them */
/* note that we have already removed the single space in front of the lines with the g_strchug */
index = 0;
while (index+15 <= strlen(line))
{
option = g_strndup(line+index, 15);
/* split into pair */
buff = g_strsplit(option, "=", 2);
g_free(option);
/* remove whitespace */
g_strstrip(buff[0]);
g_strstrip(buff[1]);
/* the compare strings end in = which we have stripped off so compare on strlen-1 */
if (g_ascii_strncasecmp(buff[0], GMS_SCFTYPE_TXT, strlen(GMS_SCFTYPE_TXT) - 1) == 0)
{
if (read_keyword(buff[1], scf_types, &bad_andrew) > 0)
{
sprintf(line, "invalid scf type %s\n", buff[1]);
gui_text_show(ERROR, line);
return(3);
}
model->gamess.scf_type = bad_andrew;
}
else if (g_ascii_strncasecmp(buff[0], GMS_RUNTYPE_TXT, strlen(GMS_RUNTYPE_TXT) - 1) == 0)
{
if (read_keyword(buff[1], run_types, &bad_andrew) > 0)
{
sprintf(line, "invalid run type %s\n", buff[1]);
gui_text_show(ERROR, line);
return(3);
}
model->gamess.run_type = bad_andrew;
property_string = g_string_new("");
i=0;
while (run_types[i].label)
{
if (model->gamess.run_type == run_types[i].id)
g_string_append_printf(property_string, "%s", run_types[i].label);
i++;
}
property_string->str[0] = g_ascii_toupper(property_string->str[0]);
property_add_ranked(2, "Calculation", property_string->str, model);
g_string_free(property_string, TRUE);
}
else if (g_ascii_strncasecmp(buff[0], GMS_EXETYPE_TXT, strlen(GMS_EXETYPE_TXT) - 1) == 0)
{
if (read_keyword(buff[1], exe_types, &bad_andrew) > 0)
{
sprintf(line, "invalid execution type %s\n", buff[1]);
gui_text_show(ERROR, line);
return(3);
}
model->gamess.exe_type = bad_andrew;
}
else if (g_ascii_strncasecmp(buff[0], GMS_MPLEVEL_TXT, strlen(GMS_MPLEVEL_TXT) - 1) == 0)
model->gamess.MP_level = (gint) str_to_float(buff[1]);
else if (g_ascii_strncasecmp(buff[0], GMS_CITYP_TXT, strlen(GMS_CITYP_TXT) - 1) == 0)
if (g_ascii_strncasecmp(buff[1], "none", 4) == 0)
model->gamess.have_CI = FALSE;
else
model->gamess.have_CI = TRUE;
else if (g_ascii_strncasecmp(buff[0], GMS_CCTYP_TXT, strlen(GMS_CCTYP_TXT) - 1) == 0)
if (g_ascii_strncasecmp(buff[1], "none", 4) == 0)
model->gamess.have_CC = FALSE;
else
model->gamess.have_CC = TRUE;
else if (g_ascii_strncasecmp(buff[0], GMS_TOTAL_Q_TXT, strlen(GMS_TOTAL_Q_TXT) - 1) == 0)
model->gamess.total_charge = (gint) str_to_float(buff[1]);
else if (g_ascii_strncasecmp(buff[0], GMS_MULT_TXT, strlen(GMS_MULT_TXT) - 1) == 0)
model->gamess.multiplicity = (gint) str_to_float(buff[1]);
else if (g_ascii_strncasecmp(buff[0], GMS_MAXIT_TXT, strlen(GMS_MAXIT_TXT) - 1) == 0)
model->gamess.maxit = ((gint) str_to_float(buff[1]));
else if (g_ascii_strncasecmp(buff[0], GMS_WIDE_OUTPUT_TXT, strlen(GMS_WIDE_OUTPUT_TXT) - 1) == 0)
model->gamess.wide_output = ((gint) str_to_float(buff[1]) == 6);
g_strfreev(buff);
index += 20;
}
}
break;
}
}
if (!flag)
{
/* don't return... model_prep() needs to be called to avoid crashing */
gui_text_show(WARNING, "$CONTRL OPTIONS not found\n");
}
flag=0;
/* read in $SYSTEM OPTIONS */
while (!fgetline(fp, line))
{
if (g_ascii_strncasecmp(line, " $SYSTEM OPTIONS", 20) == 0)
{
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading system options\n");
return(4);
}
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading system options\n");
return(4);
}
buff = tokenize(line, &num_tokens);
model->gamess.mwords = (gint) (str_to_float(*(buff+2))/1000000);
g_strfreev(buff);
for (i=0; i<4; i++)
{
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading system options\n");
return(4);
}
}
buff = tokenize(line, &num_tokens);
model->gamess.time_limit = (gint) (str_to_float(*(buff+1))/60.0);
g_strfreev(buff);
flag++;
break;
}
}
if (!flag)
{
/* don't return... model_prep() needs to be called to avoid crashing */
gui_text_show(WARNING, "$SYSTEM OPTIONS not found\n");
}
flag=0;
/* anything else to find ? */
while (!fgetline(fp, line))
{
if (g_ascii_strncasecmp(line, " GRADIENT OF THE ENERGY", 47) == 0)
{
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading gradient\n");
return(5);
}
while (g_ascii_strncasecmp(line, " MAXIMUM GRADIENT", 35) != 0)
{
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading gradient\n");
return(5);
}
}
buff = tokenize(line, &num_tokens);
model->gamess.max_grad = str_to_float(*(buff+3));
model->gamess.have_max_grad = TRUE;
g_strfreev(buff);
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading gradient\n");
return(5);
}
buff = tokenize(line, &num_tokens);
model->gamess.rms_grad = str_to_float(*(buff+3));
model->gamess.have_rms_grad = TRUE;
g_strfreev(buff);
}
}
rewind(fp);
/* Read the input coordinates - single frame has different format to multiframe */
if (model->gamess.run_type < GMS_OPTIMIZE) { /* is it a single frame job? */
while (!fgetline(fp, line))
{
if (g_ascii_strncasecmp(line, " ATOM ATOMIC COORDINATES (BOHR)", 57) == 0)
{
read_gms_out_block(fp, model, 1, TRUE);
flag++;
break;
}
}
}
else
{
/* get optimisation parameters */
while (!fgetline(fp, line))
{
if (g_ascii_strncasecmp(line, " STATIONARY POINT LOCATION RUN", 39) == 0)
{
for (i=0; i<7; i++)
{
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading optimizer options\n");
return(5);
}
}
if (model->gamess.exe_type == GMS_CHECK)
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading optimizer options\n");
return(5);
}
buff = tokenize(line, &num_tokens);
if (read_keyword(&(*(buff+1))[1], method_types, &bad_andrew) > 0)
{
sprintf(line, "invalid method %s\n",&(*(buff+1))[1]);
gui_text_show(ERROR, line);
return(5);
}
model->gamess.opt_type = bad_andrew;
g_strfreev(buff);
flag++;
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading optimizer options\n");
return(5);
}
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading optimizer options\n");
return(5);
}
buff = tokenize(line, &num_tokens);
model->gamess.nstep = str_to_float(*(buff+2));
g_strfreev(buff);
flag++;
break;
}
}
if (!flag)
{
gui_text_show(ERROR, "optimizer options not found\n");
return(5);
}
/* Are there any coordinates from a minimisation? */
flag=0;
while (!fgetline(fp, line) && !model->gamess.converged)
{
/* coordinates */
if (g_ascii_strncasecmp(line, " COORDINATES OF ALL ATOMS ARE", 29) == 0)
{
/* go through all frames to count them */
add_frame_offset(fp, model);
read_gms_out_block(fp, model, 2, FALSE);
flag++;
frame++;
}
}
}
/* property_string = g_string_new("");
g_string_append_printf(property_string, "%.0f", model->gamess.total_charge);
property_add_ranked(2, "Total Charge", property_string->str, model);
g_string_free(property_string, TRUE);
property_string = g_string_new("");
g_string_append_printf(property_string, "%.0f", model->gamess.multiplicity);
property_add_ranked(3, "Multiplicity", property_string->str, model);
g_string_free(property_string, TRUE); */
property_string = g_string_new("");
i=0;
while (basis_sets[i].label)
{
if ((basis_sets[i].basis == model->gamess.basis) && (basis_sets[i].ngauss == model->gamess.ngauss))
g_string_append_printf(property_string, "%s", basis_sets[i].label);
i++;
}
property_add_ranked(7, "Basis", property_string->str, model);
g_string_free(property_string, TRUE);
/* done */
if (flag)
{
/* set frame if don't want last? */
strcpy(model->filename, filename);
g_free(model->basename);
model->basename = parse_strip(filename);
model->num_frames = model->cur_frame = frame;
model->cur_frame--;
model_prep(model);
}
else
return(2);
return(0);
}
gint read_about(gchar *filename, struct model_pak *model)
{
gint i, flag, frame, num_tokens, tot_tokens;
gint natom=0, ntype=0;
GString *title;
gchar **buff, **curr_token, *ptr, *tmp, line[LINELEN];
struct core_pak *core;
GSList *clist;
FILE *fp;
fp = fopen(filename, "rt");
if (!fp)
return(1);
flag=frame=0;
while (!fgetline(fp, line))
{
/* space group info */
if (g_ascii_strncasecmp(" Symmetries :", line, 13) == 0)
{
ptr = g_strrstr(line, "(#");
model->sginfo.spacenum = (gint) str_to_float(ptr+2);
}
/* default cell dimensions */
/* NB: gdis wants transposed ABINIT matrix */
if (g_ascii_strncasecmp(" Real(R)+Recip(G)", line, 17) == 0)
{
for (i=0; i<3; i++)
{
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading cell dimensions\n");
fclose(fp);
return(2);
}
buff = tokenize(line, &num_tokens);
model->latmat[0+i] = str_to_float(*(buff+1))*AU2ANG;
model->latmat[3+i] = str_to_float(*(buff+2))*AU2ANG;
model->latmat[6+i] = str_to_float(*(buff+3))*AU2ANG;
g_strfreev(buff);
}
model->construct_pbc = TRUE;
model->periodic = 3;
/* last part of data in output file before minimisation */
break;
}
/* optimisation type */
if (g_ascii_strncasecmp(" optcell", line, 10) == 0)
{
buff = tokenize(line, &num_tokens);
optcell = (gint) str_to_float(*(buff+1));
g_strfreev(buff);
}
/* coordinates */
if (g_ascii_strncasecmp(" natom", line, 10) == 0)
{
buff = tokenize(line, &num_tokens);
natom = (gint) str_to_float(*(buff+1));
g_strfreev(buff);
}
/* NEW - cope with format change and avoid false positives */
// if (g_ascii_strncasecmp(" ntype", line, 10) == 0)
if (g_strrstr(line, " ntyp"))
{
buff = tokenize(line, &num_tokens);
ntype = (gint) str_to_float(*(buff+1));
g_strfreev(buff);
}
/* NEW - cope with format change and avoid false positives */
// if (g_ascii_strncasecmp(" type", line, 10) == 0)
if (g_strrstr(line, " typ"))
{
tot_tokens = 0;
buff = tokenize(line, &num_tokens);
curr_token = buff + 1;
while (tot_tokens < natom)
{
if (*curr_token == NULL)
{
g_strfreev(buff);
buff = get_tokenized_line(fp, &num_tokens);
curr_token = buff;
}
/* NB: number here is the internal reference to pseudopotential number */
core = core_new(*curr_token, NULL, model);
model->cores = g_slist_prepend(model->cores, core);
tot_tokens++;
curr_token++;
}
model->cores = g_slist_reverse(model->cores);
g_strfreev(buff);
flag++;
}
if (g_ascii_strncasecmp(" xangst", line, 10) == 0)
{
clist = model->cores;
if (clist == NULL)
{
gui_text_show(ERROR, "no atoms found\n");
fclose(fp);
return(2);
}
buff = tokenize(line+10, &num_tokens);
for (i=0; i<natom; i++)
{
core = clist->data;
core->x[0] = str_to_float(*(buff+0));
core->x[1] = str_to_float(*(buff+1));
core->x[2] = str_to_float(*(buff+2));
g_strfreev(buff);
buff = get_tokenized_line(fp, &num_tokens);
clist = g_slist_next(clist);
}
}
/* process the list of atom nuc charges to get atomic numbers */
if (g_ascii_strncasecmp(" znucl", line, 10) == 0)
{
buff = tokenize(line, &num_tokens);
for (clist=model->cores ; clist ; clist=g_slist_next(clist))
{
core = clist->data;
if (core->atom_code > 0 && core->atom_code < num_tokens)
{
/* assign the atomic number */
core->atom_code = str_to_float(*(buff+core->atom_code));
/* wipe the label clean so the element symbol is used */
g_free(core->atom_label);
core->atom_label = NULL;
/* refresh atom's element data */
elem_init(core, model);
}
}
}
}
/* Additional info */
while (!fgetline(fp, line))
{
/* energy */
/* NEW - cope with format change */
if (g_strrstr(line, "Etotal="))
{
buff = g_strsplit(line, "=", 2);
if (buff)
{
model->abinit.energy = str_to_float(*(buff+1));
/* display energy in properties panel */
tmp = g_strdup_printf("%f Hartrees", model->abinit.energy);
property_add_ranked(1, "Total energy", tmp, model);
g_free(tmp);
}
g_strfreev(buff);
}
/* gradient */
else if ((g_ascii_strncasecmp(line, " frms,max,avg=", 14) == 0) && g_strrstr(line, "h/b"))
{
// printf("reading gradient\n");
buff = tokenize(line, &num_tokens);
if (num_tokens > 2)
{
model->abinit.max_grad = str_to_float(*(buff+2));
model->abinit.rms_grad = str_to_float(*(buff+1));
property_add_ranked(1, "Gradient", *(buff+2), model);
}
g_strfreev(buff);
// printf("gradient is %lf\n", model->abinit.max_grad);
}
/* coordinates */
else if ((g_ascii_strncasecmp(line, " Cartesian coordinates (bohr)", 29) == 0 && optcell == 0)
|| (g_ascii_strncasecmp(line, " Unit cell characteristics :", 28) == 0 && optcell > 0))
{
/* go through all frames to count them */
read_about_block(fp, model);
animate_frame_store(model);
frame++;
}
}
fclose(fp);
/* done */
if (flag)
{
g_free(model->filename);
model->filename = g_strdup(filename);
g_free(model->basename);
model->basename = parse_strip(filename);
model->num_frames = model->cur_frame = frame;
model->cur_frame--;
title = g_string_new("");
g_string_append_printf(title, "E");
g_string_append_printf(title, " = %.4f Ha, ", model->abinit.energy);
g_string_append_printf(title, "max grad = %.5f", model->abinit.max_grad);
model->title = g_strdup(title->str);
g_string_free(title, TRUE);
model_prep(model);
}
else
return(2);
return(0);
}
gint read_gms_out_block(FILE *fp, struct model_pak *model, gint num_skip, gint bohr)
{
gint i, num_tokens;
gchar **buff, line[LINELEN];
GString *title, *energy_string, *grad_string;
GSList *clist;
struct core_pak *core;
clist = model->cores;
/* ignore first num_skip lines */
for (i=0 ; i<num_skip; i++)
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading coordinates\n");
return(11);
}
model->construct_pbc = FALSE;
model->fractional = FALSE;
/* get 1st line of coords */
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading coordinates\n");
return(11);
}
buff = tokenize(line, &num_tokens);
while (num_tokens > 4)
{
if (clist)
{
core = clist->data;
clist = g_slist_next(clist);
}
else
{
core = new_core(elements[(int) str_to_float(*(buff+1))].symbol, model);
model->cores = g_slist_append(model->cores, core);
}
if (bohr)
{
core->x[0] = BOHR_TO_ANGS*str_to_float(*(buff+2));
core->x[1] = BOHR_TO_ANGS*str_to_float(*(buff+3));
core->x[2] = BOHR_TO_ANGS*str_to_float(*(buff+4));
}
else
{
core->x[0] = str_to_float(*(buff+2));
core->x[1] = str_to_float(*(buff+3));
core->x[2] = str_to_float(*(buff+4));
}
/* get next line */
g_strfreev(buff);
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading coordinates\n");
return(11);
}
buff = tokenize(line, &num_tokens);
}
g_strfreev(buff);
/* search for energy */
while (!fgetline(fp, line))
{
if (g_ascii_strncasecmp(line, " FINAL", 6) == 0)
{
buff = tokenize(line, &num_tokens);
if (g_ascii_strncasecmp(*(buff+1), "ENERGY", 6) == 0)
model->gamess.energy = str_to_float(*(buff+3));
else
model->gamess.energy = str_to_float(*(buff+4));
model->gamess.have_energy = TRUE;
g_strfreev(buff);
break;
}
}
/* update for MP? */
if (model->gamess.MP_level > 0)
{
while (!fgetline(fp, line))
{
if (g_strrstr(line ,"E(MP2)") != NULL)
{
buff = tokenize(line, &num_tokens);
model->gamess.energy = str_to_float(*(buff+1));
model->gamess.have_energy = TRUE;
g_strfreev(buff);
break;
}
}
}
/* search for gradient and read any properties */
while (!fgetline(fp, line))
{
if (g_ascii_strncasecmp(line, " NET CHARGES:", 13) == 0)
{
clist = model->cores;
/* skip forward four lines */
for (i=0 ; i<4; i++)
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading fitted charges\n");
return(11);
}
while (clist != NULL)
{
buff = tokenize(line, &num_tokens);
core = clist->data;
core->lookup_charge = FALSE;
core->charge = str_to_float(*(buff+1));
g_strfreev(buff);
clist = g_slist_next(clist);
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading fitted charges\n");
return(11);
}
}
}
if (g_ascii_strncasecmp(line, " MAXIMUM GRADIENT", 26) == 0)
{
buff = tokenize(line, &num_tokens);
model->gamess.max_grad = str_to_float(*(buff+3));
model->gamess.have_max_grad = TRUE;
model->gamess.rms_grad = str_to_float(*(buff+7));
model->gamess.have_rms_grad = TRUE;
g_strfreev(buff);
/* check next line to see if converged */
if (fgetline(fp, line))
{
gui_text_show(ERROR, "unexpected end of file reading equilibrium status\n");
return(11);
}
if (g_ascii_strncasecmp(line, "1 ***** EQUILIBRIUM GEOMETRY LOCATED *****", 46) == 0)
model->gamess.converged = TRUE;
break;
}
}
g_free(model->title);
title = g_string_new("");
if (model->gamess.have_energy)
{
energy_string = g_string_new("");
g_string_append_printf(energy_string, "%.5f H", model->gamess.energy);
property_add_ranked(3, "Energy", energy_string->str, model);
g_string_free(energy_string, TRUE);
g_string_append_printf(title, "E");
if (model->gamess.MP_level > 0)
g_string_append_printf(title, "(MP%d)", model->gamess.MP_level);
g_string_append_printf(title, " = %.5f H", model->gamess.energy);
}
if (model->gamess.have_rms_grad)
{
grad_string = g_string_new("");
g_string_append_printf(grad_string, "%.4f H/B", model->gamess.rms_grad);
property_add_ranked(4, "RMS Gradient", grad_string->str, model);
g_string_free(grad_string, TRUE);
g_string_append_printf(title, ", grad = %.5f", model->gamess.rms_grad);
}
if (model->gamess.have_max_grad)
{
grad_string = g_string_new("");
g_string_append_printf(grad_string, "%.4f H/B", model->gamess.max_grad);
property_add_ranked(4, "Maximum Gradient", grad_string->str, model);
g_string_free(grad_string, TRUE);
}
model->title = g_strdup(title->str);
g_string_free(title, TRUE);
return(0);
}
gint read_nwout_block(FILE *fp, struct model_pak *model)
{
gint num_tokens;
gchar **buff, line[LINELEN], *text;
GString *gstring;
GSList *clist;
struct core_pak *core;
clist = model->cores;
/* skip until get a 1 in first column for first coordinate */
if (fgetline(fp, line))
return(1);
while (g_ascii_strncasecmp(line, " 1", 5) != 0)
{
if (fgetline(fp, line))
return(1);
}
buff = tokenize(line, &num_tokens);
while (num_tokens > 0)
{
if (clist)
{
core = clist->data;
clist = g_slist_next(clist);
}
else
{
core = new_core(*(buff+1), model);
model->cores = g_slist_append(model->cores, core);
}
core->x[0] = str_to_float(*(buff+3));
core->x[1] = str_to_float(*(buff+4));
core->x[2] = str_to_float(*(buff+5));
#if DEBUG_READ_NWOUT
P3VEC("coords: ", core->x);
#endif
/* get next line */
g_strfreev(buff);
if (fgetline(fp, line))
return(2);
buff = tokenize(line, &num_tokens);
}
g_strfreev(buff);
/* read until get the details of the current optimisation step */
while (g_ascii_strncasecmp(line, "@", 1) != 0)
{
if (fgetline(fp, line))
return(0);
}
buff = tokenize(line, &num_tokens);
while (g_ascii_strncasecmp(line, "@", 1) == 0)
{
if (g_ascii_isdigit(buff[1][0]))
{
text = format_value_and_units(*(buff+2), 5);
gstring = g_string_new(text);
g_free(text);
g_string_append(gstring, " a.u.");
property_add_ranked(3, "Energy", gstring->str, model);
g_string_free(gstring, TRUE);
text = format_value_and_units(*(buff+5), 5);
gstring = g_string_new(text);
g_free(text);
g_string_append(gstring, " a.u./A");
property_add_ranked(4, "RMS Gradient", gstring->str, model);
g_string_free(gstring, TRUE);
}
/* get next line */
g_strfreev(buff);
if (fgetline(fp, line))
return(2);
buff = tokenize(line, &num_tokens);
}
return(0);
}
