Fix a few more issues resulting from "nelements != atom->types" (40a2f275) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_extep.cpp

+27 −19

Original line number	Diff line number	Diff line
		@@ -19,6 +19,7 @@
		#include <cstdio>
		#include <cstdlib>
		#include <cstring>
		#include <cctype>
		#include "pair_extep.h"
		#include "atom.h"
		#include "neighbor.h"
		@@ -653,15 +654,15 @@ void PairExTeP::read_file(char *file)
		// if all 3 args are in element list, then parse this line
		// else skip to next line

		for (ielement = 0; ielement < atom->ntypes; ielement++)
		for (ielement = 0; ielement < nelements; ielement++)
		if (strcmp(words[0],elements[ielement]) == 0) break;
		if (ielement == atom->ntypes) continue;
		for (jelement = 0; jelement < atom->ntypes; jelement++)
		if (ielement == nelements) continue;
		for (jelement = 0; jelement < nelements; jelement++)
		if (strcmp(words[1],elements[jelement]) == 0) break;
		if (jelement == atom->ntypes) continue;
		for (kelement = 0; kelement < atom->ntypes; kelement++)
		if (jelement == nelements) continue;
		for (kelement = 0; kelement < nelements; kelement++)
		if (strcmp(words[2],elements[kelement]) == 0) break;
		if (kelement == atom->ntypes) continue;
		if (kelement == nelements) continue;

		// load up parameter settings and error check their values

		@@ -746,17 +747,24 @@ void PairExTeP::read_file(char *file)
		nwords = atom->count_words(line);
		if (nwords == 0) continue;

		//skip a line if it is an unused single entry
		if (nwords == 17) continue;

		if (nwords != params_per_line)
		error->all(FLERR,"Incorrect format in ExTeP potential file");

		// words = ptrs to all words in line

		nwords = 0;
		words[nwords++] = strtok(line," \t\n\r\f");
		while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
		while ((nwords < params_per_line)
		&& (words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;

		// skip line if it is a leftover from the previous section,
		// which can be identified by having 3 elements (instead of 2)
		// as first words.

		if (isupper(words[0][0]) && isupper(words[1][0]) && isupper(words[2][0]))
		continue;

		// need to have two elements followed by a number in each line
		if (!(isupper(words[0][0]) && isupper(words[1][0])
		&& !isupper(words[2][0])))
		error->all(FLERR,"Incorrect format in ExTeP potential file");

		// ielement,jelement = 1st args
		// if all 3 args are in element list, then parse this line
		@@ -764,12 +772,12 @@ void PairExTeP::read_file(char *file)
		// these lines set ielement and jelement to the
		// integers matching the strings from the input

		for (ielement = 0; ielement < atom->ntypes; ielement++)
		for (ielement = 0; ielement < nelements; ielement++)
		if (strcmp(words[0],elements[ielement]) == 0) break;
		if (ielement == atom->ntypes) continue;
		for (jelement = 0; jelement < atom->ntypes; jelement++)
		if (ielement == nelements) continue;
		for (jelement = 0; jelement < nelements; jelement++)
		if (strcmp(words[1],elements[jelement]) == 0) break;
		if (jelement == atom->ntypes) continue;
		if (jelement == nelements) continue;

		int Ni = atoi(words[2]);
		int Nj = atoi(words[3]);
		@@ -1077,8 +1085,8 @@ void PairExTeP::costheta_d(double *rij_hat, double rij,
		// initialize spline for F_corr (based on PairLCBOP::F_conj)

		void PairExTeP::spline_init() {
		for ( int iel=0; iel<atom->ntypes; iel++) {
		for ( int jel=0; jel<atom->ntypes; jel++) {
		for ( int iel=0; iel<nelements; iel++) {
		for ( int jel=0; jel<nelements; jel++) {
		for ( int N_ij=0; N_ij<4; N_ij++ ) {
		for ( int N_ji=0; N_ji<4; N_ji++ ) {
		TF_corr_param &f = F_corr_param[iel][jel][N_ij][N_ji];

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