/* $Id$ */ /***************************************************************************** ** ** Date: 30th October 2000 ** ** Author: Scott A. Belmonte ** ****************************************************************************** ****************************************************************************** * COUE is * a program that converts Crystal atomic constraints * into GSAS constraints in a forn that can be * cut and pasted into the GSAS atom menu in EXPEDT. * * Program Web-site at: * http://www.ccp14.ac.uk/ccp/web-mirrors/scott-belmonte-software/ * * Scott A. Belmonte - July 2000 * s.a.belmonte@dl.ac.uk * Department of Physics and Astronomy * University of Edinburgh * UK. * ****************************************************************************** ****************************************************************************** * * Copyright (C) 2000 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 #define LINE_LEN 80 void output_gsas_constraints(FILE *inPtr, FILE *outPtr); void output_topas_constraints(FILE *inPtr, FILE *outPtr); int main(int argv, char *argc[]) { FILE *inPtr, *outPtr; char in_name[FILENAME_MAX]; char out_name[FILENAME_MAX]; char format_type[10]; unsigned int ui; printf("\n"); printf("********************************************\n"); printf("* COUE V1.0 *\n"); printf("* Crystals to GSAS constraints converter *\n"); printf("* *\n"); printf("* Released under the GNU GPL Licence *\n"); printf("* (c) 2000 Scott A. Belmonte *\n"); printf("********************************************\n"); printf("\n"); printf("Enter Crystals constraints file name: "); scanf("%s", in_name); if ((inPtr = fopen(in_name, "r")) == NULL) { fprintf(stderr, "Error opening %s for input.\n", in_name); exit(1); } printf("Enter name of output file: "); scanf("%s", out_name); if ((outPtr = fopen(out_name, "w")) == NULL) { fprintf(stderr, "Error opening %s for output.\n", out_name); exit(1); } printf("Which format do you want to convert to: gsas, topas: "); scanf("%s", format_type); for (ui = 0; ui < strlen(format_type); ui++) format_type[ui] = toupper(format_type[ui]); if (strcmp(format_type, "GSAS") == 0) { output_gsas_constraints(inPtr, outPtr); } if (strcmp(format_type, "TOPAS") == 0) { output_topas_constraints(inPtr, outPtr); } fclose(inPtr); fclose(outPtr); return 0; } void output_gsas_constraints(FILE *inPtr, FILE *outPtr) { char line[LINE_LEN], *tokenPtr; int err, line_num, num, found_atom_num1, found_atom_num2; int atom_num1, atom_num2; int last_atom_num1, last_atom_num2; double dist, tol; last_atom_num1 = 0; last_atom_num2 = 0; line_num = 0; while (fgets(line, 80, inPtr)) { line_num++; if ((strncmp(line, "DIST", 4)) == 0) { line[16] = '\0'; err = sscanf(&line[4], "%lf%*c%lf", &dist, &tol); if (err != 2) { fprintf(stderr, "Error reading distance and tolerance on line %d.\n", line_num); exit(1); } tokenPtr = strtok(&line[17], " (),to"); found_atom_num1 = 0; found_atom_num2 = 0; while (tokenPtr != NULL) { err = sscanf(tokenPtr, "%d", &num); if (err == 1) { if (found_atom_num1 == 0) { found_atom_num1 = 1; atom_num1 = num; } else { found_atom_num2 = 1; atom_num2 = num; break; } } tokenPtr = strtok(NULL, " (),to"); } if (found_atom_num1 == 0 && found_atom_num2 == 0) { fprintf(stderr, "Error reading atom numbers on line %d.\n", line_num); exit(1); } if (atom_num1 == last_atom_num1 && atom_num2 == last_atom_num2) { fprintf(outPtr, "Y\n"); } else { fprintf(outPtr, "I %f %f %d %d\nY\n", dist, tol, atom_num1, atom_num2); last_atom_num1 = atom_num1; last_atom_num2 = atom_num2; } } } } void output_topas_constraints(FILE *inPtr, FILE *outPtr) { char line[LINE_LEN], *tokenPtr; int err, line_num; char atom1[10], atom2[10]; char last_atom1[10], last_atom2[10]; int num_restraints, num_same; double dist, tol, last_dist, last_tol; last_atom1[0] = '\0'; last_atom2[0] = '\0'; line_num = 0; num_restraints = 0; num_same = 0; last_dist = 0.0; last_tol = 0.0; while (fgets(line, 80, inPtr)) { line_num++; if ((strncmp(line, "DIST", 4)) == 0) { line[16] = '\0'; err = sscanf(&line[4], "%lf%*c%lf", &dist, &tol); if (err != 2) { fprintf(stderr, "Error reading distance and tolerance on line %d.\n", line_num); exit(1); } tokenPtr = strtok(&line[17], " (),to"); strcpy(atom1, tokenPtr); tokenPtr = strtok(NULL, " (),to"); strcat(atom1, tokenPtr); tokenPtr = strtok(NULL, " (),to"); strcpy(atom2, tokenPtr); tokenPtr = strtok(NULL, " (),to"); strcat(atom2, tokenPtr); if (num_same != 0) { if (strcmp(atom1, last_atom1) != 0 || strcmp(atom2, last_atom2) != 0) { fprintf(outPtr, "Restraint_N(%d, \"%s\", \"%s\", rest%04d, %f, %f)\n", num_same, last_atom1, last_atom2, num_restraints, last_dist, last_tol); num_restraints++; num_same = 1; strcpy(last_atom1, atom1); strcpy(last_atom2, atom2); last_dist = dist; last_tol = tol; } else { num_same++; last_dist = dist; last_tol = tol; } } else { num_same = 1; strcpy(last_atom1, atom1); strcpy(last_atom2, atom2); last_dist = dist; last_tol = tol; } } else { if (num_same != 0) { fprintf(outPtr, "Restraint_N(%d, \"%s\", \"%s\", rest%04d, %f, %f)\n", num_same, last_atom1, last_atom2, num_restraints, last_dist, last_tol); num_restraints++; num_same = 0; } } } }