From 7699fb37080d55ac041611983ef3889905afc4e1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 31 Mar 2021 15:55:31 -0400
Subject: [PATCH] generalize some checks in fix rigid and rigid/small

---
 src/RIGID/fix_rigid.cpp          | 15 ++++++---------
 src/RIGID/fix_rigid_nh_small.cpp | 24 +++++++++++++-----------
 src/RIGID/fix_rigid_small.cpp    | 14 ++++++--------
 3 files changed, 25 insertions(+), 28 deletions(-)

diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index a8a0e1409f..985554f738 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -720,17 +720,14 @@ void FixRigid::init()
     }
   }
 
-  // error if npt,nph fix comes before rigid fix
-
-  for (i = 0; i < modify->nfix; i++) {
-    if (strcmp(modify->fix[i]->style,"npt") == 0) break;
-    if (strcmp(modify->fix[i]->style,"nph") == 0) break;
-  }
+  //  error if a fix changing the box comes before rigid fix
 
+  for (i = 0; i < modify->nfix; i++)
+    if (modify->fix[i]->box_change) break;
   if (i < modify->nfix) {
     for (int j = i; j < modify->nfix; j++)
-      if (strcmp(modify->fix[j]->style,"rigid") == 0)
-        error->all(FLERR,"Rigid fix must come before NPT/NPH fix");
+      if (utils::strmatch(modify->fix[j]->style,"^rigid"))
+        error->all(FLERR,"Rigid fixes must come before any box changing fix");
   }
 
   // add gravity forces based on gravity vector from fix
@@ -738,7 +735,7 @@ void FixRigid::init()
   if (id_gravity) {
     int ifix = modify->find_fix(id_gravity);
     if (ifix < 0) error->all(FLERR,"Fix rigid cannot find fix gravity ID");
-    if (strcmp(modify->fix[ifix]->style,"gravity") != 0)
+    if (!utils::strmatch(modify->fix[ifix]->style,"^gravity"))
       error->all(FLERR,"Fix rigid gravity fix is invalid");
     int tmp;
     gvec = (double *) modify->fix[ifix]->extract("gvec",tmp);
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index 3956fcf35d..454f240bb4 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -19,22 +19,24 @@
 
 #include "fix_rigid_nh_small.h"
 
-#include <cmath>
-#include <cstring>
-#include "math_extra.h"
 #include "atom.h"
+#include "comm.h"
 #include "compute.h"
 #include "domain.h"
-#include "update.h"
-#include "modify.h"
-#include "fix_deform.h"
-#include "group.h"
-#include "comm.h"
-#include "force.h"
-#include "kspace.h"
-#include "memory.h"
 #include "error.h"
+#include "fix_deform.h"
+#include "force.h"
+#include "group.h"
+#include "kspace.h"
+#include "math_extra.h"
+#include "memory.h"
+#include "modify.h"
+#include "molecule.h"
 #include "rigid_const.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index b7e0a1b2ac..d9a0b82ae8 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -571,16 +571,14 @@ void FixRigidSmall::init()
     }
   }
 
-  // error if npt,nph fix comes before rigid fix
+  // error if a fix changing the box comes before rigid fix
 
-  for (i = 0; i < modify->nfix; i++) {
-    if (strcmp(modify->fix[i]->style,"npt") == 0) break;
-    if (strcmp(modify->fix[i]->style,"nph") == 0) break;
-  }
+  for (i = 0; i < modify->nfix; i++)
+    if (modify->fix[i]->box_change) break;
   if (i < modify->nfix) {
     for (int j = i; j < modify->nfix; j++)
-      if (strcmp(modify->fix[j]->style,"rigid") == 0)
-        error->all(FLERR,"Rigid fix must come before NPT/NPH fix");
+      if (utils::strmatch(modify->fix[j]->style,"^rigid"))
+        error->all(FLERR,"Rigid fixes must come before any box changing fix");
   }
 
   // add gravity forces based on gravity vector from fix
@@ -588,7 +586,7 @@ void FixRigidSmall::init()
   if (id_gravity) {
     int ifix = modify->find_fix(id_gravity);
     if (ifix < 0) error->all(FLERR,"Fix rigid/small cannot find fix gravity ID");
-    if (strcmp(modify->fix[ifix]->style,"gravity") != 0)
+    if (!utils::strmatch(modify->fix[ifix]->style,"^gravity"))
       error->all(FLERR,"Fix rigid/small gravity fix is invalid");
     int tmp;
     gvec = (double *) modify->fix[ifix]->extract("gvec",tmp);