/* $Id$ */ /***************************************************************************** ** ** Date: 22th June 2002 ** ** Author: Scott A. Belmonte ** ****************************************************************************** ****************************************************************************** * PATE is * a program that extracts the observed and calculated powder * patterns and tick marks from the GSAS files * *.P## for use with graph plotting software. * * Requires the *.EXP file and the *.P## file for each * histogram in the experiment. * * Program Web-site at: * http://www.ccp14.ac.uk/ccp/web-mirrors/scott-belmonte-software/ * * Scott A. Belmonte - September 1999 * s.a.belmonte@dl.ac.uk * Department of Physics and Astronomy * University of Edinburgh * UK. * ****************************************************************************** ****************************************************************************** * * Copyright (C) 1998 - 2002 Scott Belmonte * * This program is free software; you can redistribute it and/or * modify it under the terms of the GNU General Public License * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program; if not, write to the Free Software * Foundation, Inc., * 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. * * ***********************************************************************/ /* * $Log$ */ #include #include #include #include #include #include #define PI 3.14159265 #define MAX_HISTS 99 struct patternData { int icode; float t, yo, yc, yi, yb, yw, cw; int iovlp; }; void get_gsas_line(char *line, FILE *file); int main(int argv, char *argc[]) { FILE *exp_file, *pattern_file; FILE *patout, *refout; char *locate, expnam[1024], exp_filename[1024]; char pattern_filename[1024]; char patout_filename[1024], refout_filename[1024]; int length, i, j, k, nhsts, end, icode, power; char hst_type[MAX_HISTS][5], line[81], suffix[5]; struct patternData pattern_data[14]; float dummy, x; printf("\n"); printf("********************************************\n"); printf("* PATE V1.2.1 *\n"); printf("* GSAS Powder Pattern Extractor. *\n"); printf("* *\n"); printf("* (c) 1998 - 2002 Scott A. Belmonte *\n"); printf("********************************************\n"); printf("\n"); printf("Given EXPNAM.EXP and the EXPNAM.P## files\n"); printf("(one for each histogram). PATE extracts\n"); printf("the observed, calculated and difference\n"); printf("plots for each histogram in the experiment\n"); printf("in ascii format suitable for reading into\n"); printf("plotting programs such as Origin.\n\n\n"); printf("Enter EXPNAM: "); scanf("%s", expnam); /* Check to see if the filename ends in .EXP. If not add it to the end. */ if ((locate = strstr(expnam, ".")) != NULL) { *locate = '\0'; } strcpy(exp_filename, expnam); strcat(exp_filename, ".exp"); /* Try to open the *.EXP file. */ if ((exp_file = fopen(exp_filename, "r")) == NULL) { /* Can't open with lower case filename so try all upper case. */ length = strlen(exp_filename); for (i = 0; i < length; i++) exp_filename[i] = toupper(exp_filename[i]); if ((exp_file = fopen(exp_filename, "r")) == NULL) { printf("Error opening %s\n", exp_filename); exit(1); } } /* Parse the *.EXP file to get the number of histograms and their type. */ nhsts = 0; end = 0; get_gsas_line(line, exp_file); while (!feof(exp_file) && end == 0 && nhsts < MAX_HISTS) { if ((strncmp(line, " EXPR HTYP", 11)) == 0) { for (i = 0; i < 12; i++) { strncpy(hst_type[nhsts], &line[14 + i*5], 4); hst_type[nhsts][4] = '\0'; if (hst_type[nhsts][0] != ' ') nhsts++; else end = 1; } } get_gsas_line(line, exp_file); } /* printf("Num histograms: %d\n", nhsts); for (i = 0; i < nhsts; i++) printf("%d: %s\n", i, hst_type[i]); */ /* Now, for every powder histogram open the correponding *.P## file and extract the powder pattern and tick marks. */ for (i = 0; i < nhsts; i++) { if (hst_type[i][0] == 'P') { strcpy(pattern_filename, expnam); sprintf(suffix, ".p%.2d", i + 1); strcat(pattern_filename, suffix); if ((pattern_file = fopen(pattern_filename, "rb")) == NULL) { length = strlen(pattern_filename); for (j = 0; j < length; j++) pattern_filename[j] = toupper(pattern_filename[j]); if ((pattern_file = fopen(pattern_filename, "rb")) == NULL) { printf("Error opening %s\n", pattern_filename); exit(1); } } strcpy(patout_filename, expnam); sprintf(suffix, ".a%.2d", i + 1); strcat(patout_filename, suffix); strcpy(refout_filename, expnam); sprintf(suffix, ".b%.2d", i + 1); strcat(refout_filename, suffix); if ((patout = fopen(patout_filename, "w")) == NULL) { printf("Error opening %s\n", patout_filename); exit(1); } if ((refout = fopen(refout_filename, "w")) == NULL) { printf("Error opening %s\n", refout_filename); exit(1); } /* Read in blocks of 14 because of the way the *.P## file is formatted. */ fread(pattern_data, sizeof(struct patternData), 14, pattern_file); while (!feof(pattern_file)) { for (j = 0; j < 14; j++) { if (hst_type[i][2] == 'C') x = pattern_data[j].t/100; else x = pattern_data[j].t; fprintf(patout, "%7.3f %8.1f %8.1f %8.1f %11.4f %11.4f\n", x, pattern_data[j].yo*pattern_data[j].yi, pattern_data[j].yc*pattern_data[j].yi, (pattern_data[j].yo - pattern_data[j].yc)*pattern_data[j].yi, pattern_data[j].yi, pattern_data[j].yb); icode = pattern_data[j].icode/4; for (k = 10; k >= 0; k--) { power = (int) pow((double) 2, (double) k); if (icode/power == 1) { fprintf(refout, "%7.3f %2d\n", x, k + 1); icode = icode % power; } } } /* Read the dummy pad bytes. */ fread(&dummy, sizeof(dummy), 1, pattern_file); fread(&dummy, sizeof(dummy), 1, pattern_file); fread(pattern_data, sizeof(struct patternData), 14, pattern_file); } fclose(patout); fclose(refout); fclose(pattern_file); } } fclose(exp_file); return 0; } void get_gsas_line(char *line, FILE *file) { char ch; int nRead; /* The line parameter must point to a character array * of at least 81 bytes, enough for 80 characters * followed by a NULL. * * * Routine that reads lines from all types of GSAS * ASCII files (UNIX and PC). */ nRead = fread(line, 1, 80, file); if (nRead == 80) { fread(&ch, 1, 1, file); switch (ch) { case '\n': /* Don't do anything. */ break; case '\r': /* Jump forward one char because this is * probably a PC format text file with \r\n * pairs terminating the lines. */ fseek(file, 1, SEEK_CUR); break; default: /* If there is no \n or \r after 80 chars then * this is probably a UNIX format GSAS file. */ fseek(file, -1, SEEK_CUR); break; } } line[nRead] = '\0'; }