From de61b3a547fa0267841e0548877339d26359b7a9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 18 Aug 2021 14:35:27 -0400
Subject: [PATCH] update utils::expand_args

---
 src/utils.cpp | 79 ++++++++++++++++-----------------------------------
 1 file changed, 24 insertions(+), 55 deletions(-)

diff --git a/src/utils.cpp b/src/utils.cpp
index 5be2b37c34..66d5bf2af2 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -214,7 +214,7 @@ char *utils::fgets_trunc(char *buf, int size, FILE *fp)
 void utils::sfgets(const char *srcname, int srcline, char *s, int size, FILE *fp,
                    const char *filename, Error *error)
 {
-  constexpr int MAXPATHLENBUF=1024;
+  constexpr int MAXPATHLENBUF = 1024;
   char *rv = fgets(s, size, fp);
   if (rv == nullptr) {    // something went wrong
     char buf[MAXPATHLENBUF];
@@ -243,7 +243,7 @@ void utils::sfgets(const char *srcname, int srcline, char *s, int size, FILE *fp
 void utils::sfread(const char *srcname, int srcline, void *s, size_t size, size_t num, FILE *fp,
                    const char *filename, Error *error)
 {
-  constexpr int MAXPATHLENBUF=1024;
+  constexpr int MAXPATHLENBUF = 1024;
   size_t rv = fread(s, size, num, fp);
   if (rv != num) {    // something went wrong
     char buf[MAXPATHLENBUF];
@@ -543,16 +543,21 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
     std::string word(arg[iarg]);
     expandflag = 0;
 
-    // only match compute/fix reference with a '*' wildcard
+    // match compute, fix, or custom property array reference with a '*' wildcard
     // number range in the first pair of square brackets
 
-    if (strmatch(word, "^[cf]_\\w+\\[\\d*\\*\\d*\\]")) {
+    if (strmatch(word, "^[cf]_\\w+\\[\\d*\\*\\d*\\]") ||
+        strmatch(word, "^[id]2_\\w+\\[\\d*\\*\\d*\\]")) {
 
-      // split off the compute/fix ID, the wildcard and trailing text
+      // split off the compute/fix/property ID, the wildcard and trailing text
 
       size_t first = word.find("[");
       size_t second = word.find("]", first + 1);
-      id = word.substr(2, first - 2);
+      if (word[1] == '2')
+        id = word.substr(3, first - 3);
+      else
+        id = word.substr(2, first - 2);
+
       wc = word.substr(first + 1, second - first - 1);
       tail = word.substr(second + 1);
 
@@ -580,7 +585,7 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
           }
         }
 
-      // fix
+        // fix
 
       } else if (word[0] == 'f') {
         int ifix = lmp->modify->find_fix(id);
@@ -609,59 +614,20 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
 
     // only match custom array reference with a '*' wildcard
     // number range in the first pair of square brackets
-    // OLDSTYLE code
 
-    if (strncmp(arg[iarg],"i2_",3) == 0 || strncmp(arg[iarg],"d2_",3) == 0) {
-      char *ptr1 = strchr(arg[iarg],'[');
-      if (ptr1) {
-        char *ptr2 = strchr(ptr1,']');
-        if (ptr2) {
-          *ptr2 = '\0';
-          if (strchr(ptr1,'*')) {
+    if ((word[0] == 'i') || (word[0] == 'd')) {
+      int flag, cols;
+      int icustom = lmp->atom->find_custom(id.c_str(), flag, cols);
 
-	    if (arg[iarg][0] == 'i') {
-	      *ptr1 = '\0';
-	      int flag,cols;
-	      int icustom = lmp->atom->find_custom(&arg[iarg][3],flag,cols);
-	      *ptr1 = '[';
+      if ((icustom >= 0) && (mode == 1) && (cols > 0)) {
 
-	      // check for custom per-atom integer array
+        // check for custom per-atom array
 
-	      if (icustom >= 0) {
-		if (mode == 1 && !flag && cols) {
-		  nmax = cols;
-		  expandflag = 1;
-		}
-	      }
-
-	    } else if (arg[iarg][0] == 'd') {
-	      *ptr1 = '\0';
-	      int flag,cols;
-	      int icustom = lmp->atom->find_custom(&arg[iarg][3],flag,cols);
-	      *ptr1 = '[';
-
-	      // check for custom per-atom floating point array
-
-	      if (icustom >= 0) {
-		if (mode == 1 && flag && cols) {
-		  nmax = cols;
-		  expandflag = 1;
-		}
-	      }
-	    }
-          }
+        if (((word[0] == 'i') && (flag == 0)) || ((word[0] == 'i') && (flag == 1))) {
+          nmax = cols;
+          expandflag = 1;
         }
       }
-
-      // split off the array name ID, the wildcard and trailing text
-
-      if (expandflag) {
-        size_t first = word.find("[");
-        size_t second = word.find("]", first + 1);
-        id = word.substr(2, first - 2);
-        wc = word.substr(first + 1, second - first - 1);
-        tail = word.substr(second + 1);
-      }
     }
 
     // expansion will take place
@@ -678,7 +644,10 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
 
       for (int index = nlo; index <= nhi; index++) {
         // assemble and duplicate expanded string
-        earg[newarg] = utils::strdup(fmt::format("{}_{}[{}]{}", word[0], id, index, tail));
+        if (word[1] == '2')
+          earg[newarg] = utils::strdup(fmt::format("{}2_{}[{}]{}", word[0], id, index, tail));
+        else
+          earg[newarg] = utils::strdup(fmt::format("{}_{}[{}]{}", word[0], id, index, tail));
         newarg++;
       }