add extract support for TIP4P parameters to cutoff versions

src/MOLECULE/pair_lj_cut_tip4p_cut.cpp

@@ -18,20 +18,20 @@
 
 #include "pair_lj_cut_tip4p_cut.h"
 
-#include <cmath>
-#include <cstring>
-#include "atom.h"
-#include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "domain.h"
 #include "angle.h"
+#include "atom.h"
 #include "bond.h"
 #include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "neigh_list.h"
+#include "neighbor.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -743,12 +743,18 @@ void PairLJCutTIP4PCut::compute_newsite(double *xO,  double *xH1,
 void *PairLJCutTIP4PCut::extract(const char *str, int &dim)
 {
   dim = 0;
+  if (strcmp(str,"qdist") == 0) return (void *) &qdist;
+  if (strcmp(str,"typeO") == 0) return (void *) &typeO;
+  if (strcmp(str,"typeH") == 0) return (void *) &typeH;
+  if (strcmp(str,"typeA") == 0) return (void *) &typeA;
+  if (strcmp(str,"typeB") == 0) return (void *) &typeB;
   if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
   dim = 2;
   if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
   if (strcmp(str,"sigma") == 0) return (void *) sigma;
   return nullptr;
 }
+
 /* ----------------------------------------------------------------------
    memory usage of hneigh
 ------------------------------------------------------------------------- */

src/MOLECULE/pair_tip4p_cut.cpp

@@ -562,3 +562,17 @@ double PairTIP4PCut::memory_usage()
   bytes += (double)2 * nmax * sizeof(double);
   return bytes;
 }
+
+/* ---------------------------------------------------------------------- */
+
+void *PairTIP4PCut::extract(const char *str, int &dim)
+{
+  dim = 0;
+  if (strcmp(str,"qdist") == 0) return (void *) &qdist;
+  if (strcmp(str,"typeO") == 0) return (void *) &typeO;
+  if (strcmp(str,"typeH") == 0) return (void *) &typeH;
+  if (strcmp(str,"typeA") == 0) return (void *) &typeA;
+  if (strcmp(str,"typeB") == 0) return (void *) &typeB;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  return nullptr;
+}

src/MOLECULE/pair_tip4p_cut.h

@@ -38,6 +38,7 @@ class PairTIP4PCut : public Pair {
   void write_restart(FILE *) override;
   void read_restart(FILE *) override;
   double memory_usage() override;
+  void *extract(const char *, int &) override;
 
  protected:
   double cut_coul_global;

unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml

@@ -21,6 +21,11 @@ pair_coeff: ! |
   4 4  0.015  3.1
   5 5  0.015  3.1
 extract: ! |
+  qdist 0
+  typeO 0
+  typeH 0
+  typeA 0
+  typeB 0
   epsilon 2
   sigma 2
   cut_coul 0

unittest/force-styles/tests/mol-pair-tip4p_cut.yaml

@@ -15,7 +15,13 @@ input_file: in.fourmol
 pair_style: tip4p/cut 5 2 5 1 0.15 10.0
 pair_coeff: ! |
   * *
-extract: ! ""
+extract: ! |
+  qdist 0
+  typeO 0
+  typeH 0
+  typeA 0
+  typeB 0
+  cut_coul 0
 natoms: 29
 init_vdwl: 0
 init_coul: -128.97793216803515