new accessor APIs for fixes and computes in Modify plus a few applications

2021-08-08 17:25:06 -04:00
parent ef04f6ca69
commit 5b40e4cb38
20 changed files with 397 additions and 388 deletions
--- a/src/dump.cpp
+++ b/src/dump.cpp
@ -248,8 +248,8 @@ void Dump::init()
    reorderflag = 0;

    int gcmcflag = 0;
-    for (int i = 0; i < modify->nfix; i++)
-      if ((strcmp(modify->fix[i]->style,"gcmc") == 0))
+    for (const auto &fix : modify->get_fix_list())
+      if (utils::strmatch(fix->style,"^gcmc"))
        gcmcflag = 1;

    if (sortcol == 0 && atom->tag_consecutive() && !gcmcflag) {