From 3a079c666c963eaeeb46f1fd2d66fb8f996eced9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 20 Jun 2021 22:06:58 -0400
Subject: [PATCH] fix bug when reading masses

---
 src/USER-RANN/pair_rann.cpp | 10 ++++------
 src/USER-RANN/pair_rann.h   |  2 +-
 2 files changed, 5 insertions(+), 7 deletions(-)

diff --git a/src/USER-RANN/pair_rann.cpp b/src/USER-RANN/pair_rann.cpp
index 4cf3b063d9..59ad688cb5 100644
--- a/src/USER-RANN/pair_rann.cpp
+++ b/src/USER-RANN/pair_rann.cpp
@@ -94,9 +94,7 @@ PairRANN::PairRANN(LAMMPS *lmp) : Pair(lmp)
   //at least one of the following will change during fingerprint definition:
   doscreen = false;
   allscreen = true;
-
   dospin = false;
-
 }
 
 PairRANN::~PairRANN()
@@ -327,7 +325,7 @@ void PairRANN::read_file(char *filename)
     linev = values.as_vector();
     line1v = values1.as_vector();
     if (linev[0]=="atomtypes") read_atom_types(line1v,filename,linenum);
-    else if (linev[0]=="mass") read_mass(line1v,filename,linenum);
+    else if (linev[0]=="mass") read_mass(linev,line1v,filename,linenum);
     else if (linev[0]=="fingerprintsperelement") read_fpe(linev,line1v,filename,linenum);
     else if (linev[0]=="fingerprints") read_fingerprints(linev,line1v,filename,linenum);
     else if (linev[0]=="fingerprintconstants") read_fingerprint_constants(linev,line1v,filename,linenum);
@@ -368,11 +366,11 @@ void PairRANN::read_atom_types(std::vector<std::string> line,char *filename,int
   allocate(line);
 }
 
-void PairRANN::read_mass(const std::vector<std::string> &line,char *filename,int linenum) {
+void PairRANN::read_mass(const std::vector<std::string> &line1, const std::vector<std::string> &line2, const char *filename,int linenum) {
   if (nelements == -1)error->one(filename,linenum-1,"atom types must be defined before mass in potential file.");
   for (int i=0;i<nelements;i++) {
-    if (line[1].compare(elements[i])==0) {
-      mass[i]=utils::numeric(filename,linenum,line[0].c_str(),1,lmp);
+    if (line1[1].compare(elements[i])==0) {
+      mass[i]=utils::numeric(filename,linenum,line2[0].c_str(),1,lmp);
       return;
     }
   }
diff --git a/src/USER-RANN/pair_rann.h b/src/USER-RANN/pair_rann.h
index 333b9b53a1..a89e0265b6 100644
--- a/src/USER-RANN/pair_rann.h
+++ b/src/USER-RANN/pair_rann.h
@@ -138,7 +138,6 @@ namespace LAMMPS_NS {
     void allocate(const std::vector<std::string> &);//called after reading element list, but before reading the rest of the potential
     void read_file(char *);//read potential file
     void read_atom_types(std::vector<std::string>,char*,int);
-    void read_mass(const std::vector<std::string> &,char*,int);
     void read_fpe(std::vector<std::string>,std::vector<std::string>,char*,int);//fingerprints per element. Count total fingerprints defined for each 1st element in element combinations
     void read_fingerprints(std::vector<std::string>,std::vector<std::string>,char*,int);
     void read_fingerprint_constants(std::vector<std::string>,std::vector<std::string>,char*,int);
@@ -148,6 +147,7 @@ namespace LAMMPS_NS {
     void read_bias(std::vector<std::string>,std::vector<std::string>,FILE*,char*,int*);//biases should be formatted as properly shaped vectors
     void read_activation_functions(std::vector<std::string>,std::vector<std::string>,char*,int);
     void read_screening(std::vector<std::string>,std::vector<std::string>,char*,int);
+    void read_mass(const std::vector<std::string> &, const std::vector<std::string> &,const char*,int);
     bool check_potential();//after finishing reading potential file
     void propagateforward(double *,double **,double **,int,int);//called by compute to get force and energy
     void propagateforwardspin(double *,double **,double **,double**,int,int);//called by compute to get force and energy