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molsim-input.xsd
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molsim-input.xsd
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<?xml version="1.0" encoding="UTF-8"?>
<xs:schema xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:tns="http://www.example.org/input" targetNamespace="http://www.example.org/input" elementFormDefault="qualified">
<xs:complexType name="decimalvector">
<xs:attribute name="x" type="xs:double" use="required"></xs:attribute>
<xs:attribute name="y" type="xs:double" use="required"></xs:attribute>
<xs:attribute name="z" type="xs:double" use="required"></xs:attribute>
</xs:complexType>
<xs:complexType name="integervector">
<xs:attribute name="x" type="xs:unsignedInt" use="required"></xs:attribute>
<xs:attribute name="y" type="xs:unsignedInt" use="required"></xs:attribute>
<xs:attribute name="z" type="xs:unsignedInt" use="required"></xs:attribute>
</xs:complexType>
<xs:simpleType name="boundarytype">
<xs:restriction base="xs:string">
<xs:enumeration value="outflow"/>
<xs:enumeration value="reflecting"/>
<xs:enumeration value="periodic"/>
</xs:restriction>
</xs:simpleType>
<xs:simpleType name="stateofmatter">
<xs:restriction base="xs:string">
<xs:enumeration value="liquid"/>
<xs:enumeration value="solid"/>
</xs:restriction>
</xs:simpleType>
<xs:simpleType name="forcetype">
<xs:restriction base="xs:string">
<xs:enumeration value="LennardJones"/>
<xs:enumeration value="smoothedLennardJones"/>
<xs:enumeration value="gravitation"/>
</xs:restriction>
</xs:simpleType>
<xs:element name="molsimdata">
<xs:complexType>
<xs:all>
<xs:element name="outputbasename" type="xs:string"></xs:element>
<xs:element name="writefreq" type="xs:unsignedInt"></xs:element>
<xs:element name="timestep" type="xs:double"></xs:element>
<xs:element name="endtime" type="xs:double"></xs:element>
<xs:element name="force" type="tns:forcetype" minOccurs="0"></xs:element>
<xs:element name="gravity" type="xs:double"></xs:element>
<xs:element name="domain" minOccurs="0" maxOccurs="1">
<xs:complexType>
<xs:all>
<xs:element name="size" type="tns:decimalvector"></xs:element>
<xs:element name="cutoff" type="xs:double"></xs:element>
<xs:element name="bins" type="xs:unsignedInt" minOccurs="0"></xs:element>
<xs:element name="boundaries">
<xs:complexType>
<xs:all>
<!-- front and back are parallel to the xy plane! -->
<xs:element name="front" type="tns:boundarytype"></xs:element>
<xs:element name="back" type="tns:boundarytype"></xs:element>
<!-- left and right are parallel to the yz plane! -->
<xs:element name="left" type="tns:boundarytype"></xs:element>
<xs:element name="right" type="tns:boundarytype"></xs:element>
<!-- top and bottom are parallel to the xz plane -->
<xs:element name="top" type="tns:boundarytype"></xs:element>
<xs:element name="bottom" type="tns:boundarytype"></xs:element>
</xs:all>
</xs:complexType>
</xs:element>
<xs:element name="membrane" minOccurs="0" maxOccurs="1">
<xs:complexType>
<xs:all>
<xs:element name="stiffnessConstant" type="xs:double"></xs:element>
<xs:element name="harmonicR0" type="xs:double"></xs:element>
<xs:element name="constForceUpwards" type="xs:double"></xs:element>
</xs:all>
</xs:complexType>
</xs:element>
</xs:all>
</xs:complexType>
</xs:element>
<xs:element name="thermostat">
<xs:complexType>
<xs:all>
<!-- if defined brownian motion scalar will be used for initial Maxwell-Boltzmann distribution, else inittemp -->
<xs:element name="brownian" type="xs:double" minOccurs="0"></xs:element>
<xs:element name="inittemp" type="xs:double"></xs:element>
<xs:element name="starttime" type="xs:unsignedInt"></xs:element>
<xs:element name="targettemp" type="xs:double"></xs:element>
<xs:element name="tempdiff" type="xs:double"></xs:element>
<xs:element name="interval" type="xs:unsignedInt"></xs:element>
</xs:all>
</xs:complexType>
</xs:element>
<xs:element name="objectlist"><!-- list of particles and/or objects that allow to generate particles -->
<xs:complexType>
<xs:sequence>
<xs:element name="cuboid" minOccurs="0" maxOccurs="unbounded">
<xs:complexType>
<xs:all>
<xs:element name="location" type="tns:decimalvector"></xs:element>
<xs:element name="velocity" type="tns:decimalvector"></xs:element>
<xs:element name="numparticles" type="tns:integervector"></xs:element><!-- number of particles per dimension -->
<xs:element name="meshwidth" type="xs:double"></xs:element>
<xs:element name="mass" type="xs:double"></xs:element>
<!-- refers to particleTypes (see bottom) -->
<xs:element name="type" type="xs:unsignedInt" minOccurs="0" maxOccurs="1"/>
</xs:all>
</xs:complexType>
</xs:element>
<xs:element name="sphere" minOccurs="0" maxOccurs="unbounded">
<xs:complexType>
<xs:all>
<xs:element name="location" type="tns:decimalvector"></xs:element>
<xs:element name="velocity" type="tns:decimalvector"></xs:element>
<xs:element name="numparticles" type="xs:unsignedInt"></xs:element><!-- number of particles along radius -->
<xs:element name="meshwidth" type="xs:double"></xs:element>
<xs:element name="mass" type="xs:double"></xs:element>
<xs:element name="type" type="xs:unsignedInt" minOccurs="0" maxOccurs="1"/>
</xs:all>
</xs:complexType>
</xs:element>
<xs:element name="particle" minOccurs="0" maxOccurs="unbounded">
<xs:complexType>
<xs:all>
<xs:element name="location" type="tns:decimalvector"></xs:element>
<xs:element name="velocity" type="tns:decimalvector"></xs:element>
<xs:element name="mass" type="xs:double"></xs:element>
<xs:element name="type" type="xs:unsignedInt" minOccurs="0" maxOccurs="1"/>
</xs:all>
</xs:complexType>
</xs:element>
<xs:element name="inputfiles" minOccurs="0">
<xs:complexType>
<xs:sequence>
<!-- contains path to simple files which directly store particles -->
<xs:element name="particles" type="xs:string" maxOccurs="unbounded"></xs:element>
</xs:sequence>
</xs:complexType>
</xs:element>
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="particleTypes">
<xs:complexType>
<xs:sequence>
<xs:element name="type" minOccurs="1" maxOccurs="unbounded">
<xs:complexType>
<!-- id must be unique in this list -->
<xs:attribute name="id" type="xs:unsignedInt" use="required"></xs:attribute>
<xs:attribute name="sigma" type="xs:double" use="required"></xs:attribute>
<xs:attribute name="epsilon" type="xs:double" use="required"></xs:attribute>
<xs:attribute name="state" type="tns:stateofmatter"></xs:attribute>
</xs:complexType>
</xs:element>
</xs:sequence>
</xs:complexType>
</xs:element>
</xs:all>
</xs:complexType>
</xs:element>
</xs:schema>