From 1d970d3cdf5031fcf448cb3cb2f5e63895c34da5 Mon Sep 17 00:00:00 2001
From: Jakub Krajniak <jkrajniak@gmail.com>
Date: Tue, 29 Nov 2016 12:15:39 +0100
Subject: [PATCH] dihedral_nharmonic: added writing coefficient by write_data
(cherry picked from commit 618f5c6aa52a41035391654af74c335dd0adf33e)
---
src/USER-MISC/dihedral_nharmonic.cpp | 20 +++++++++++++++++++-
src/USER-MISC/dihedral_nharmonic.h | 1 +
2 files changed, 20 insertions(+), 1 deletion(-)
diff --git a/src/USER-MISC/dihedral_nharmonic.cpp b/src/USER-MISC/dihedral_nharmonic.cpp
index ba8af7e65b..25049b8ec2 100644
--- a/src/USER-MISC/dihedral_nharmonic.cpp
+++ b/src/USER-MISC/dihedral_nharmonic.cpp
@@ -35,7 +35,9 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
-DihedralNHarmonic::DihedralNHarmonic(LAMMPS *lmp) : Dihedral(lmp) {}
+DihedralNHarmonic::DihedralNHarmonic(LAMMPS *lmp) : Dihedral(lmp) {
+ writedata = 1;
+}
/* ---------------------------------------------------------------------- */
@@ -334,3 +336,19 @@ void DihedralNHarmonic::read_restart(FILE *fp)
for (int i = 1; i <= atom->ndihedraltypes; i++) setflag[i] = 1;
}
+/* ----------------------------------------------------------------------
+ proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void DihedralNHarmonic::write_data(FILE *fp)
+{
+ fwrite(&nterms[1],sizeof(int),atom->ndihedraltypes,fp);
+ for (int i = 1; i <= atom->ndihedraltypes; i++) {
+ fprintf(fp, "%d %d ", i, nterms[i]);
+ for (int j = 0; j < nterms[i]; j++ ) {
+ fprintf(fp, "%f ", a[i][j]);
+ }
+ fprintf(fp, "\n");
+ }
+
+}
diff --git a/src/USER-MISC/dihedral_nharmonic.h b/src/USER-MISC/dihedral_nharmonic.h
index c347f37cbd..2e8050feb9 100644
--- a/src/USER-MISC/dihedral_nharmonic.h
+++ b/src/USER-MISC/dihedral_nharmonic.h
@@ -33,6 +33,7 @@ class DihedralNHarmonic : public Dihedral {
void coeff(int, char **);
void write_restart(FILE *);
void read_restart(FILE *);
+ void write_data(FILE *);
protected:
int *nterms;
--
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