*** parmchk_backup.c 2006-01-18 15:50:19.000000000 +0200 --- parmchk.c 2006-01-18 16:01:02.000000000 +0200 *************** *** 251,259 **** impropernum = 0; for (i = 0; i < atomnum; i++) if (atom[i].improper == 1) { ! improper[impropernum].atid1 = i; ! improper[impropernum].atid2 = atom[i].con[0]; ! improper[impropernum].atid3 = atom[i].con[1]; improper[impropernum].atid4 = atom[i].con[2]; if(atom[i].con[0] <0 || atom[i].con[1] <0 || atom[i].con[2] <0) continue; --- 251,259 ---- impropernum = 0; for (i = 0; i < atomnum; i++) if (atom[i].improper == 1) { ! improper[impropernum].atid1 = atom[i].con[0]; ! improper[impropernum].atid2 = atom[i].con[1]; ! improper[impropernum].atid3 = i; improper[impropernum].atid4 = atom[i].con[2]; if(atom[i].con[0] <0 || atom[i].con[1] <0 || atom[i].con[2] <0) continue; *************** *** 3282,3319 **** strcpy(name4, tmpc4); for (j = 0; j < improperparmnum; j++) ! if ((((improperparm[j].name1[0] == tmpc1[0] && improperparm[j].name1[1] == tmpc1[1]) || improperparm[j].name1[0] == 'X' && improperparm[j].name1[1] == ' ') ! && ((improperparm[j].name2[0] == tmpc2[0] ! && improperparm[j].name2[1] == tmpc2[1]) ! || improperparm[j].name2[0] == 'X' ! && improperparm[j].name1[1] == ' ') ! && ((improperparm[j].name3[0] == tmpc3[0] ! && improperparm[j].name3[1] == tmpc3[1]) ! || improperparm[j].name3[0] == 'X' ! && improperparm[j].name1[1] == ' ') ! && ((improperparm[j].name4[0] == tmpc4[0] ! && improperparm[j].name4[1] == tmpc4[1]) ! || improperparm[j].name4[0] == 'X' ! && improperparm[j].name1[1] == ' ')) ! || (((improperparm[j].name4[0] == tmpc1[0] ! && improperparm[j].name4[1] == tmpc1[1]) ! || improperparm[j].name4[0] == 'X' ! && improperparm[j].name1[1] == ' ') ! && ((improperparm[j].name3[0] == tmpc2[0] ! && improperparm[j].name3[1] == tmpc2[1]) ! || improperparm[j].name3[0] == 'X' ! && improperparm[j].name1[1] == ' ') ! && ((improperparm[j].name2[0] == tmpc3[0] ! && improperparm[j].name2[1] == tmpc3[1]) ! || improperparm[j].name2[0] == 'X' ! && improperparm[j].name1[1] == ' ') ! && ((improperparm[j].name1[0] == tmpc4[0] ! && improperparm[j].name1[1] == tmpc4[1]) ! || improperparm[j].name1[0] == 'X' ! && improperparm[j].name1[1] == ' '))) { suc = 1; break; --- 3282,3361 ---- strcpy(name4, tmpc4); for (j = 0; j < improperparmnum; j++) ! if ((improperparm[j].name3[0] == tmpc3[0] ! && improperparm[j].name3[1] == tmpc3[1]) ! &&((((improperparm[j].name1[0] == tmpc1[0] && improperparm[j].name1[1] == tmpc1[1]) || improperparm[j].name1[0] == 'X' && improperparm[j].name1[1] == ' ') ! && ((improperparm[j].name2[0] == tmpc2[0] ! && improperparm[j].name2[1] == tmpc2[1]) ! || improperparm[j].name2[0] == 'X' ! && improperparm[j].name2[1] == ' ') ! && ((improperparm[j].name4[0] == tmpc4[0] ! && improperparm[j].name4[1] == tmpc4[1]) ! || improperparm[j].name4[0] == 'X' ! && improperparm[j].name4[1] == ' ')) ! ||(((improperparm[j].name1[0] == tmpc1[0] ! && improperparm[j].name1[1] == tmpc1[1]) ! || improperparm[j].name1[0] == 'X' ! && improperparm[j].name1[1] == ' ') ! && ((improperparm[j].name2[0] == tmpc4[0] ! && improperparm[j].name2[1] == tmpc4[1]) ! || improperparm[j].name2[0] == 'X' ! && improperparm[j].name2[1] == ' ') ! && ((improperparm[j].name4[0] == tmpc2[0] ! && improperparm[j].name4[1] == tmpc2[1]) ! || improperparm[j].name4[0] == 'X' ! && improperparm[j].name4[1] == ' ')) ! ||(((improperparm[j].name1[0] == tmpc2[0] ! && improperparm[j].name1[1] == tmpc2[1]) ! || improperparm[j].name1[0] == 'X' ! && improperparm[j].name1[1] == ' ') ! && ((improperparm[j].name2[0] == tmpc1[0] ! && improperparm[j].name2[1] == tmpc1[1]) ! || improperparm[j].name2[0] == 'X' ! && improperparm[j].name2[1] == ' ') ! && ((improperparm[j].name4[0] == tmpc4[0] ! && improperparm[j].name4[1] == tmpc4[1]) ! || improperparm[j].name4[0] == 'X' ! && improperparm[j].name4[1] == ' ')) ! ||(((improperparm[j].name1[0] == tmpc2[0] ! && improperparm[j].name1[1] == tmpc2[1]) ! || improperparm[j].name1[0] == 'X' ! && improperparm[j].name1[1] == ' ') ! && ((improperparm[j].name2[0] == tmpc4[0] ! && improperparm[j].name2[1] == tmpc4[1]) ! || improperparm[j].name2[0] == 'X' ! && improperparm[j].name2[1] == ' ') ! && ((improperparm[j].name4[0] == tmpc1[0] ! && improperparm[j].name4[1] == tmpc1[1]) ! || improperparm[j].name4[0] == 'X' ! && improperparm[j].name4[1] == ' ')) ! ||(((improperparm[j].name1[0] == tmpc4[0] ! && improperparm[j].name1[1] == tmpc4[1]) ! || improperparm[j].name1[0] == 'X' ! && improperparm[j].name1[1] == ' ') ! && ((improperparm[j].name2[0] == tmpc1[0] ! && improperparm[j].name2[1] == tmpc1[1]) ! || improperparm[j].name2[0] == 'X' ! && improperparm[j].name2[1] == ' ') ! && ((improperparm[j].name4[0] == tmpc2[0] ! && improperparm[j].name4[1] == tmpc2[1]) ! || improperparm[j].name4[0] == 'X' ! && improperparm[j].name4[1] == ' ')) ! ||(((improperparm[j].name1[0] == tmpc4[0] ! && improperparm[j].name1[1] == tmpc4[1]) ! || improperparm[j].name1[0] == 'X' ! && improperparm[j].name1[1] == ' ') ! && ((improperparm[j].name2[0] == tmpc2[0] ! && improperparm[j].name2[1] == tmpc2[1]) ! || improperparm[j].name2[0] == 'X' ! && improperparm[j].name2[1] == ' ') ! && ((improperparm[j].name4[0] == tmpc1[0] ! && improperparm[j].name4[1] == tmpc1[1]) ! || improperparm[j].name4[0] == 'X' ! && improperparm[j].name4[1] == ' ')))) { suc = 1; break;