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Commit bc195a51 authored by Ruben Jesus Garcia Hernandez's avatar Ruben Jesus Garcia Hernandez
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Add multiple timestep support to archive json 

Fixes to encyclopedia json
parent 8cca25cd
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NOMADVRLib/ConfigFile.cpp
View file @ bc195a51
......@@ -431,8 +431,12 @@ int loadConfigFile(const char * f)
e = readAtomsAnalyticsJson(file, &numAtoms, &timesteps, &atoms, abc, &clonedAtoms);
if (e<0)
return e - 400;
numClonedAtoms = clonedAtoms[0].size() / 4;
has_abc = true;
if (has_abc)
numClonedAtoms = clonedAtoms[0].size() / 4;
else
numClonedAtoms=0;
updateTIMESTEPS(timesteps);
}
else if (!strcmp(s, "baseurl")) {
......
NOMADVRLib/atoms.cpp
View file @ bc195a51
......@@ -571,45 +571,93 @@ int readAtomsAnalyticsJson(const char *const f, int **numatoms, int *timesteps,
rapidjson::Document json;
json.ParseStream(is);
fclose(fp);
*timesteps = 1;
*pos = new float*[*timesteps];
*numatoms = new int[*timesteps];
*clonedAtoms=new std::vector<float>[*timesteps];
if (!json.HasParseError() && json.HasMember("atom_positions")) {
if (json.HasMember("lattice_vectors")) {
const rapidjson::GenericValue<rapidjson::UTF8<> > &lv = json["lattice_vectors"];
const rapidjson::GenericValue<rapidjson::UTF8<> > &flatdata = lv["flatData"];
for (int i=0;i<3;i++)
for (int j=0;j<3;j++)
abc[i][j]=flatdata[i*3+j].GetFloat()*1e10; // meter -> aangstrom
} else return (-4);
const rapidjson::GenericValue<rapidjson::UTF8<> > &result = json["atom_positions"];
if (!result.HasMember("shape"))
return (-1);
const rapidjson::GenericValue<rapidjson::UTF8<> > &shape = result["shape"]; //[numatoms, 3]
**numatoms = shape[0].GetInt();
(*pos)[0] = new float[**numatoms * 4];
if (json.HasMember("atom_species")) {
const rapidjson::GenericValue<rapidjson::UTF8<> > &results = json["atom_species"];
for (int i = 0; i < **numatoms ; i++)
(*pos)[0][i*4+3]=results[i].GetInt()-1;
//atoms are stored in space coordinates, in meters
//rgh FIXME: disable cloned atoms for now
const rapidjson::GenericValue<rapidjson::UTF8<> > &flatdata = result["flatData"];
for (int i = 0; i < **numatoms ; i++) {
for (int j=0;j<3;j++)
(*pos)[0][i*4+j] = flatdata[i*3+j].GetFloat()*1e10; //we store them in aangstrom
CloneSpatialAtoms((*pos)[0], (*pos)[0][3], *clonedAtoms);
*timesteps = 0;
//later, when we know the timesteps
//*pos = new float*[*timesteps];
//*numatoms = new int[*timesteps];
//*clonedAtoms=new std::vector<float>[*timesteps];
if (!json.HasParseError()) {
//section_system
if (!json.HasMember("section_system"))
return -3;
const rapidjson::GenericValue<rapidjson::UTF8<> > &ss = json ["section_system"];
if (!ss.IsArray())
return -3;
//first check how many of the arrrays have atoms, then fill the information
for (rapidjson::SizeType i = 0; i < ss.Size(); i++) {
const rapidjson::GenericValue<rapidjson::UTF8<> > & el=ss[i];
if (el.HasMember("atom_positions"))
(*timesteps)++;
}
}
else return (-2);
}
else return (-3);
if (*timesteps==0) {
eprintf ("No atom_positions in json");
return -3;
}
*pos = new float*[*timesteps];
*numatoms = new int[*timesteps];
*clonedAtoms=new std::vector<float>[*timesteps];
for (int i=0;i<*timesteps;i++)
(*clonedAtoms)[i].clear();
//Rubn Garca: Per-timestep lattice vectors not supported.
//Using only the first ones
int currenttime=0;
for (rapidjson::SizeType i = 0; i < ss.Size(); i++) {
const rapidjson::GenericValue<rapidjson::UTF8<> > & el=ss[i];
if (!el.HasMember("lattice_vectors") || !el.HasMember("atom_positions"))
continue;
if (currenttime==0) {// take the lattice vectors only once; verify they are real vectors
const rapidjson::GenericValue<rapidjson::UTF8<> > &lv = el["lattice_vectors"];
const rapidjson::GenericValue<rapidjson::UTF8<> > &flatdata = lv["flatData"];
bool allzeros=true;
for (int i=0;i<3;i++)
for (int j=0;j<3;j++) {
abc[i][j]=flatdata[i*3+j].GetFloat()*1e10; // meter -> aangstrom
if (abc[i][j]!=0)
allzeros=false;
}
if (!allzeros)
has_abc=true;
}
TransformAtoms(*clonedAtoms, abc);
const rapidjson::GenericValue<rapidjson::UTF8<> > &result = el["atom_positions"];
if (!result.HasMember("shape"))
return (-1);
const rapidjson::GenericValue<rapidjson::UTF8<> > &shape = result["shape"]; //[numatoms, 3]
(*numatoms)[currenttime] = shape[0].GetInt();
(*pos)[currenttime] = new float[**numatoms * 4];
if (el.HasMember("atom_species")) {
const rapidjson::GenericValue<rapidjson::UTF8<> > &results = el["atom_species"];
for (int i = 0; i < **numatoms ; i++)
(*pos)[currenttime][i*4+3]=results[i].GetInt()-1;
//atoms are stored in space coordinates, in meters
const rapidjson::GenericValue<rapidjson::UTF8<> > &flatdata = result["flatData"];
for (int i = 0; i < **numatoms ; i++) {
for (int j=0;j<3;j++)
(*pos)[currenttime][i*4+j] = flatdata[i*3+j].GetFloat()*1e10; //we store them in aangstrom
if (has_abc)
CloneSpatialAtoms((*pos)[currenttime], (*pos)[currenttime][3], (*clonedAtoms)+currenttime);
}
} // if atom_species
else return (-2);
currenttime++;
} // for ss.size
} // json parse error
else return -3;
if (has_abc)
for (int i=0;i<*timesteps;i++)
TransformAtoms((*clonedAtoms)+i, abc);
return 0;
}
......@@ -653,14 +701,21 @@ int readAtomsJson (const char *const f, int **numatoms, int *timesteps, float **
if (!result["a"].IsString() || !result["b"].IsString() || !result["c"].IsString())
return -2;
const char *myabc[3]={result["a"].GetString(), result["b"].GetString(), result["c"].GetString()};
bool allzeros=true;
for (int j=0;j<3;j++) {
r=sscanf(myabc[j], "(%f,%f,%f)", &(abc[j][0]), &(abc[j][1]), &(abc[j][2]));
if (r!=3)
return -5;
for (int k=0;k<3;k++)
for (int k=0;k<3;k++) {
abc[j][k]*=1e10; //using angstrom internally
if (abc[j][k]!=0)
allzeros=false;
}
}
if (!allzeros)
has_abc=true;
}
......@@ -694,7 +749,7 @@ int readAtomsJson (const char *const f, int **numatoms, int *timesteps, float **
const rapidjson::GenericValue<rapidjson::UTF8<> > &label=result["label"];
if (!label.IsInt())
return -2;
int k=label.GetInt();
int k=label.GetInt()-1;
(**pos)[4*i + 3]=(float)k;
const char *stringpos=result["position"].GetString();
......@@ -703,14 +758,17 @@ int readAtomsJson (const char *const f, int **numatoms, int *timesteps, float **
return -4;
//clone
//https://gitlab.mpcdf.mpg.de/nomad-lab/encyclopedia-gui/blob/lauri_viz/viztools/structure/src/typescript/structureviewer.ts
Clone (tmppos, (float)k, *clonedAtoms);
//Rubn Garca, abc may be all 0 values; then we should not clone
if (has_abc) {
Clone (tmppos, (float)k, *clonedAtoms);
//atom positions in the abc domain, must multiply.
for (int s=0;s<3;s++)
(**pos)[4*i+s]=tmppos[0]*abc[0][s]+tmppos[1]*abc[1][s]+tmppos[2]*abc[2][s];
for (int s=0;s<3;s++)
(**pos)[4*i+s]=tmppos[0]*abc[0][s]+tmppos[1]*abc[1][s]+tmppos[2]*abc[2][s];
}
}
TransformAtoms(*clonedAtoms, abc);
if (has_abc)
TransformAtoms(*clonedAtoms, abc);
//eprintf ("readAtomsJson, end");
return 0;
......
OpenVR/TimestepData/hellovr_opengl.vcxproj
View file @ bc195a51
<?xml version="1.0" encoding="utf-8"?>
<Project DefaultTargets="Build" ToolsVersion="14.0" xmlns="http://schemas.microsoft.com/developer/msbuild/2003">
<Project DefaultTargets="Build" ToolsVersion="15.0" xmlns="http://schemas.microsoft.com/developer/msbuild/2003">
<ItemGroup Label="ProjectConfigurations">
<ProjectConfiguration Include="Debug|Win32">
<Configuration>Debug</Configuration>
......@@ -30,7 +30,7 @@
<ConfigurationType>Application</ConfigurationType>
<UseDebugLibraries>true</UseDebugLibraries>
<CharacterSet>Unicode</CharacterSet>
<PlatformToolset>v140</PlatformToolset>
<PlatformToolset>v120</PlatformToolset>
</PropertyGroup>
<PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Debug|x64'" Label="Configuration">
<ConfigurationType>Application</ConfigurationType>
......@@ -43,7 +43,7 @@
<UseDebugLibraries>false</UseDebugLibraries>
<WholeProgramOptimization>true</WholeProgramOptimization>
<CharacterSet>Unicode</CharacterSet>
<PlatformToolset>v140</PlatformToolset>
<PlatformToolset>v141</PlatformToolset>
</PropertyGroup>
<PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Release|x64'" Label="Configuration">
<ConfigurationType>Application</ConfigurationType>
......@@ -74,7 +74,7 @@
</PropertyGroup>
<PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Debug|x64'">
<LinkIncremental>true</LinkIncremental>
<OutDir>$(SolutionDir)..\bin\win64</OutDir>
<OutDir>$(SolutionDir)..\bin\</OutDir>
<RunCodeAnalysis>false</RunCodeAnalysis>
</PropertyGroup>
<PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Release|Win32'">
......@@ -83,7 +83,7 @@
</PropertyGroup>
<PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Release|x64'">
<LinkIncremental>false</LinkIncremental>
<OutDir>$(SolutionDir)\..\bin\win64</OutDir>
<OutDir>$(SolutionDir)\..\bin\</OutDir>
<RunCodeAnalysis>false</RunCodeAnalysis>
</PropertyGroup>
<ItemDefinitionGroup Condition="'$(Configuration)|$(Platform)'=='Debug|Win32'">
......@@ -92,8 +92,8 @@
</PrecompiledHeader>
<WarningLevel>Level3</WarningLevel>
<Optimization>Disabled</Optimization>
<PreprocessorDefinitions>WIN32;_CRT_NONSTDC_NO_DEPRECATE;_DEBUG;_WINDOWS;%(PreprocessorDefinitions)</PreprocessorDefinitions>
<AdditionalIncludeDirectories>..;../../headers;../thirdparty/glew/glew-1.11.0/include;../thirdparty/sdl2-2.0.3/include</AdditionalIncludeDirectories>
<PreprocessorDefinitions>WIN32;_CRT_NONSTDC_NO_DEPRECATE;_DEBUG;_WINDOWS;INDICESGL32;NOMINMAX;%(PreprocessorDefinitions)</PreprocessorDefinitions>
<AdditionalIncludeDirectories>..;../../headers;../thirdparty/glew/glew-1.11.0/include;../thirdparty/sdl2-2.0.3/include;.;rapidjson;TimestepData/NOMADVRLib;TimestepData/rply</AdditionalIncludeDirectories>
<RuntimeLibrary>MultiThreadedDebug</RuntimeLibrary>
</ClCompile>
<Link>
......@@ -110,8 +110,8 @@
</PrecompiledHeader>
<WarningLevel>Level3</WarningLevel>
<Optimization>Disabled</Optimization>
<PreprocessorDefinitions>WIN32;_CRT_NONSTDC_NO_DEPRECATE;_DEBUG;_WINDOWS;INDICESGL32;%(PreprocessorDefinitions)</PreprocessorDefinitions>
<AdditionalIncludeDirectories>..;../../headers;../thirdparty/glew/glew-1.11.0/include;../thirdparty/sdl2-2.0.3/include;Y:\software\rapidjson\include;Y:\software\curl\include;Y:\software\openvr\openvr-0.9.19\samples\TimestepData</AdditionalIncludeDirectories>
<PreprocessorDefinitions>WIN32;_CRT_NONSTDC_NO_DEPRECATE;_DEBUG;_WINDOWS;_USE_MATH_DEFINES;INDICESGL32;%(PreprocessorDefinitions)</PreprocessorDefinitions>
<AdditionalIncludeDirectories>..;../../headers;../thirdparty/glew/glew-1.11.0/include;../thirdparty/sdl2-2.0.3/include;Y:\software\rapidjson\include;Y:\software\curl\include;Y:\v2t\software\rapidjson\include;.</AdditionalIncludeDirectories>
<RuntimeLibrary>MultiThreadedDebug</RuntimeLibrary>
<EnablePREfast>false</EnablePREfast>
</ClCompile>
......@@ -153,7 +153,7 @@
<Optimization>MaxSpeed</Optimization>
<FunctionLevelLinking>true</FunctionLevelLinking>
<IntrinsicFunctions>true</IntrinsicFunctions>
<PreprocessorDefinitions>WIN32;_CRT_NONSTDC_NO_DEPRECATE;NDEBUG;_WINDOWS;_CRT_SECURE_NO_WARNINGS;INDICESGL32;%(PreprocessorDefinitions)</PreprocessorDefinitions>
<PreprocessorDefinitions>WIN32;_CRT_NONSTDC_NO_DEPRECATE;NDEBUG;_WINDOWS;_CRT_SECURE_NO_WARNINGS;_USE_MATH_DEFINES;INDICESGL32;%(PreprocessorDefinitions)</PreprocessorDefinitions>
<RuntimeLibrary>MultiThreadedDLL</RuntimeLibrary>
<AdditionalIncludeDirectories>..;../../headers;../thirdparty/glew/glew-1.11.0/include;..\thirdparty\sdl2-2.0.3\include;Y:\software\rapidjson\include;Y:\software\openvr\openvr-0.9.19\samples\TimestepData;Y:\v2t\software\rapidjson\include;Y:\v2t\software\openvr\openvr-0.9.19\samples\TimestepData</AdditionalIncludeDirectories>
<EnablePREfast>false</EnablePREfast>
......@@ -174,7 +174,7 @@
<ClCompile Include="..\shared\pathtools.cpp" />
<ClCompile Include="happyhttp\happyhttp.cpp" />
<ClCompile Include="hellovr_opengl_main.cpp" />
<ClCompile Include="hsv.c" />
<ClCompile Include="LoadPNG.cpp" />
<ClCompile Include="NOMADVRLib\atoms.cpp" />
<ClCompile Include="NOMADVRLib\atomsGL.cpp" />
<ClCompile Include="NOMADVRLib\CompileGLShader.cpp" />
......@@ -193,7 +193,6 @@
<ClInclude Include="..\shared\Matrices.h" />
<ClInclude Include="..\shared\pathtools.h" />
<ClInclude Include="..\shared\Vectors.h" />
<ClInclude Include="hsv.h" />
<ClInclude Include="NOMADViveT.h" />
<ClInclude Include="NOMADVRLib\atoms.hpp" />
<ClInclude Include="NOMADVRLib\atomsGL.h" />
......
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