From b08751d65a2af0500002ddad4fad8e9791f3645a Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Tue, 11 Aug 2020 16:17:36 -0400
Subject: [PATCH] Add triclinic tests for dump atom

---
 src/dump_atom.cpp              | 10 ++++++++++
 unittest/formats/test_dump.cpp | 36 ++++++++++++++++++++++++++++++++++
 2 files changed, 46 insertions(+)

diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index a4ec597818..188dc1676f 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -197,6 +197,11 @@ void DumpAtom::header_binary(bigint ndump)
 
 void DumpAtom::header_binary_triclinic(bigint ndump)
 {
+  // use negative ntimestep as marker for new format
+  bigint fmtlen = strlen("DUMPATOM");
+  bigint marker = -fmtlen;
+  fwrite(&marker,sizeof(bigint),1,fp);
+  fwrite("DUMPATOM",sizeof(char),fmtlen,fp);
   fwrite(&update->ntimestep,sizeof(bigint),1,fp);
   fwrite(&ndump,sizeof(bigint),1,fp);
   fwrite(&domain->triclinic,sizeof(int),1,fp);
@@ -211,6 +216,11 @@ void DumpAtom::header_binary_triclinic(bigint ndump)
   fwrite(&boxxz,sizeof(double),1,fp);
   fwrite(&boxyz,sizeof(double),1,fp);
   fwrite(&size_one,sizeof(int),1,fp);
+
+  int len = strlen(columns);
+  fwrite(&len, sizeof(int), 1, fp);
+  fwrite(columns, sizeof(char), len, fp);
+
   if (multiproc) fwrite(&nclusterprocs,sizeof(int),1,fp);
   else fwrite(&nprocs,sizeof(int),1,fp);
 }
diff --git a/unittest/formats/test_dump.cpp b/unittest/formats/test_dump.cpp
index f58ef94b7e..691d818fc6 100644
--- a/unittest/formats/test_dump.cpp
+++ b/unittest/formats/test_dump.cpp
@@ -141,6 +141,20 @@ TEST_F(DumpAtomTest, run0)
     delete_file("dump_run0.melt");
 }
 
+TEST_F(DumpAtomTest, tricilinic_run0)
+{
+    if (!verbose) ::testing::internal::CaptureStdout();
+
+    command("change_box all triclinic");
+    command("dump id all atom 1 dump_triclinic_run0.melt");
+    command("run 0");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    ASSERT_FILE_EXISTS("dump_triclinic_run0.melt");
+    ASSERT_EQ(count_lines("dump_triclinic_run0.melt"), 41);
+    delete_file("dump_triclinic_run0.melt");
+}
+
 TEST_F(DumpAtomTest, binary_run0)
 {
     if(!BINARY2TXT_BINARY) GTEST_SKIP();
@@ -162,6 +176,28 @@ TEST_F(DumpAtomTest, binary_run0)
     delete_file("dump_binary_run0.melt.bin.txt");
 }
 
+TEST_F(DumpAtomTest, binary_triclinic_run0)
+{
+    if(!BINARY2TXT_BINARY) GTEST_SKIP();
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    command("change_box all triclinic");
+    command("dump id0 all atom 1 dump_text_tri_run0.melt");
+    command("dump id1 all atom 1 dump_binary_tri_run0.melt.bin");
+    command("run 0");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    ASSERT_FILE_EXISTS("dump_text_tri_run0.melt");
+    ASSERT_FILE_EXISTS("dump_binary_tri_run0.melt.bin");
+    std::string cmdline = fmt::format("{} dump_binary_tri_run0.melt.bin", BINARY2TXT_BINARY);
+    system(cmdline.c_str());
+    ASSERT_FILE_EXISTS("dump_binary_tri_run0.melt.bin.txt");
+    ASSERT_FILE_EQUAL("dump_text_tri_run0.melt", "dump_binary_tri_run0.melt.bin.txt");
+    delete_file("dump_text_tri_run0.melt");
+    delete_file("dump_binary_tri_run0.melt.bin");
+    delete_file("dump_binary_tri_run0.melt.bin.txt");
+}
+
 TEST_F(DumpAtomTest, run1)
 {
     if (!verbose) ::testing::internal::CaptureStdout();